CID 378491

Nsc661091

Structural Information

Molecular Formula
C16H18ClN7O4S2
SMILES
CC1CC=NN1C2=NC(=NC(=N2)NS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)SCC(=O)O)N
InChI
InChI=1S/C16H18ClN7O4S2/c1-8-5-12(11(6-10(8)17)29-7-13(25)26)30(27,28)23-15-20-14(18)21-16(22-15)24-9(2)3-4-19-24/h4-6,9H,3,7H2,1-2H3,(H,25,26)(H3,18,20,21,22,23)
InChIKey
BSQXMHXNJIAHEO-UHFFFAOYSA-N
Compound name
2-[2-[[4-amino-6-(3-methyl-3,4-dihydropyrazol-2-yl)-1,3,5-triazin-2-yl]sulfamoyl]-5-chloro-4-methylphenyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.05502 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.06230 202.6
[M+Na]+ 494.04424 211.9
[M-H]- 470.04774 205.7
[M+NH4]+ 489.08884 206.3
[M+K]+ 510.01818 203.7
[M+H-H2O]+ 454.05228 195.1
[M+HCOO]- 516.05322 204.5
[M+CH3COO]- 530.06887 231.3
[M+Na-2H]- 492.02969 201.3
[M]+ 471.05447 206.9
[M]- 471.05557 206.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.