CID 378488

Nsc661088

Structural Information

Molecular Formula
C20H21ClN6O4S2
SMILES
CC1=CC(=C(C=C1Cl)SC(C2=CC=CC=C2)C(=O)O)S(=O)(=O)NC3=NC(=NC(=N3)N)N(C)C
InChI
InChI=1S/C20H21ClN6O4S2/c1-11-9-15(33(30,31)26-19-23-18(22)24-20(25-19)27(2)3)14(10-13(11)21)32-16(17(28)29)12-7-5-4-6-8-12/h4-10,16H,1-3H3,(H,28,29)(H3,22,23,24,25,26)
InChIKey
DIEODVBPTSOULE-UHFFFAOYSA-N
Compound name
2-[2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfamoyl]-5-chloro-4-methylphenyl]sulfanyl-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.0754 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.08268 209.0
[M+Na]+ 531.06462 215.2
[M-H]- 507.06812 214.4
[M+NH4]+ 526.10922 211.6
[M+K]+ 547.03856 208.0
[M+H-H2O]+ 491.07266 200.1
[M+HCOO]- 553.07360 212.9
[M+CH3COO]- 567.08925 244.7
[M+Na-2H]- 529.05007 210.6
[M]+ 508.07485 214.0
[M]- 508.07595 214.0
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.