PubChemLite - (e)-3-(2-hydroxyphenyl)-1-[4-(5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-ylamino)phenyl]prop-2-en-1-one (C25H21N3O2S)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(N=CN=C3S2)NC4=CC=C(C=C4)C(=O)/C=C/C5=CC=CC=C5O

InChI

InChI=1S/C25H21N3O2S/c29-20-7-3-1-5-16(20)11-14-21(30)17-9-12-18(13-10-17)28-24-23-19-6-2-4-8-22(19)31-25(23)27-15-26-24/h1,3,5,7,9-15,29H,2,4,6,8H2,(H,26,27,28)/b14-11+

InChIKey

SUSSZUFERSBJNL-SDNWHVSQSA-N

Compound name

(E)-3-(2-hydroxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]prop-2-en-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	428.14272	199.0
[M+Na]+	450.12466	206.4
[M-H]-	426.12816	206.4
[M+NH4]+	445.16926	209.1
[M+K]+	466.09860	197.8
[M+H-H2O]+	410.13270	189.5
[M+HCOO]-	472.13364	211.7
[M+CH3COO]-	486.14929	207.1
[M+Na-2H]-	448.11011	200.7
[M]+	427.13489	199.6
[M]-	427.13599	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.14272

199.0

[M+Na]+

450.12466

206.4

[M-H]-

426.12816

206.4

[M+NH4]+

445.16926

209.1

[M+K]+

466.09860

197.8

[M+H-H2O]+

410.13270

189.5

[M+HCOO]-

472.13364

211.7

[M+CH3COO]-

486.14929

207.1

[M+Na-2H]-

448.11011

200.7

[M]+

427.13489

199.6

[M]-

427.13599

199.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(e)-3-(2-hydroxyphenyl)-1-[4-(5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-ylamino)phenyl]prop-2-en-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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