PubChemLite - 606960-71-8 (C25H21N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C(=CC=CN4C3=O)C)N(C2=N)CC5=CN=CC=C5

InChI

InChI=1S/C25H21N5O3S/c1-16-7-9-19(10-8-16)34(32,33)21-13-20-24(28-23-17(2)5-4-12-29(23)25(20)31)30(22(21)26)15-18-6-3-11-27-14-18/h3-14,26H,15H2,1-2H3

InChIKey

XEISDCKCFLTHEC-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-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]+	472.14378	218.0
[M+Na]+	494.12572	230.4
[M-H]-	470.12922	225.3
[M+NH4]+	489.17032	222.6
[M+K]+	510.09966	220.7
[M+H-H2O]+	454.13376	205.7
[M+HCOO]-	516.13470	230.2
[M+CH3COO]-	530.15035	225.8
[M+Na-2H]-	492.11117	224.3
[M]+	471.13595	223.3
[M]-	471.13705	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.14378

218.0

[M+Na]+

494.12572

230.4

[M-H]-

470.12922

225.3

[M+NH4]+

489.17032

222.6

[M+K]+

510.09966

220.7

[M+H-H2O]+

454.13376

205.7

[M+HCOO]-

516.13470

230.2

[M+CH3COO]-

530.15035

225.8

[M+Na-2H]-

492.11117

224.3

[M]+

471.13595

223.3

[M]-

471.13705

223.3

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

606960-71-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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