PubChemLite - 113825-86-8 (C22H24ClN5O3S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N(CCO)CCO)C(=NC2)C4=CC=CC=C4Cl

InChI

InChI=1S/C22H24ClN5O3S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(32-22(17)28(14)19)6-7-20(31)27(8-10-29)9-11-30/h2-5,12,29-30H,6-11,13H2,1H3

InChIKey

OVFJXJGRHMWYIE-UHFFFAOYSA-N

Compound name

3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-bis(2-hydroxyethyl)propanamide

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]+	474.13613	210.7
[M+Na]+	496.11807	220.1
[M-H]-	472.12157	216.0
[M+NH4]+	491.16267	219.9
[M+K]+	512.09201	218.2
[M+H-H2O]+	456.12611	201.3
[M+HCOO]-	518.12705	219.0
[M+CH3COO]-	532.14270	218.5
[M+Na-2H]-	494.10352	208.2
[M]+	473.12830	217.9
[M]-	473.12940	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.13613

210.7

[M+Na]+

496.11807

220.1

[M-H]-

472.12157

216.0

[M+NH4]+

491.16267

219.9

[M+K]+

512.09201

218.2

[M+H-H2O]+

456.12611

201.3

[M+HCOO]-

518.12705

219.0

[M+CH3COO]-

532.14270

218.5

[M+Na-2H]-

494.10352

208.2

[M]+

473.12830

217.9

[M]-

473.12940

217.9

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

113825-86-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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