PubChemLite - Chembl515167 (C22H22F3N5O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)NC(=S)N=NC2=C(N(C3=C2C=C(C=C3)OC(F)(F)F)CN4CCOCC4)O

InChI

InChI=1S/C22H22F3N5O4S/c1-32-15-4-2-14(3-5-15)26-21(35)28-27-19-17-12-16(34-22(23,24)25)6-7-18(17)30(20(19)31)13-29-8-10-33-11-9-29/h2-7,12,31H,8-11,13H2,1H3,(H,26,35)

InChIKey

BFPIHZRLHPRMFO-UHFFFAOYSA-N

Compound name

1-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea

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]+	510.14174	215.0
[M+Na]+	532.12368	221.4
[M-H]-	508.12718	221.1
[M+NH4]+	527.16828	220.4
[M+K]+	548.09762	217.2
[M+H-H2O]+	492.13172	202.4
[M+HCOO]-	554.13266	227.2
[M+CH3COO]-	568.14831	246.2
[M+Na-2H]-	530.10913	216.5
[M]+	509.13391	216.7
[M]-	509.13501	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.14174

215.0

[M+Na]+

532.12368

221.4

[M-H]-

508.12718

221.1

[M+NH4]+

527.16828

220.4

[M+K]+

548.09762

217.2

[M+H-H2O]+

492.13172

202.4

[M+HCOO]-

554.13266

227.2

[M+CH3COO]-

568.14831

246.2

[M+Na-2H]-

530.10913

216.5

[M]+

509.13391

216.7

[M]-

509.13501

216.7

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

Chembl515167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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