CID 378486

Nsc661086

Structural Information

Molecular Formula
C14H17ClN6O4S2
SMILES
CC1=CC(=C(C=C1Cl)SCC(=O)O)S(=O)(=O)NC2=NC(=NC(=N2)N)N(C)C
InChI
InChI=1S/C14H17ClN6O4S2/c1-7-4-10(9(5-8(7)15)26-6-11(22)23)27(24,25)20-13-17-12(16)18-14(19-13)21(2)3/h4-5H,6H2,1-3H3,(H,22,23)(H3,16,17,18,19,20)
InChIKey
UYBJQMWOCWMWQV-UHFFFAOYSA-N
Compound name
2-[2-[[4-amino-6-(dimethylamino)-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

432.04413 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.05141 191.7
[M+Na]+ 455.03335 199.4
[M-H]- 431.03685 194.5
[M+NH4]+ 450.07795 197.8
[M+K]+ 471.00729 192.6
[M+H-H2O]+ 415.04139 183.9
[M+HCOO]- 477.04233 196.7
[M+CH3COO]- 491.05798 230.6
[M+Na-2H]- 453.01880 193.0
[M]+ 432.04358 197.1
[M]- 432.04468 197.1
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.