CID 378487

Nsc661087

Structural Information

Molecular Formula
C16H21ClN6O4S2
SMILES
CCC(C(=O)O)SC1=C(C=C(C(=C1)Cl)C)S(=O)(=O)NC2=NC(=NC(=N2)N)N(C)C
InChI
InChI=1S/C16H21ClN6O4S2/c1-5-10(13(24)25)28-11-7-9(17)8(2)6-12(11)29(26,27)22-15-19-14(18)20-16(21-15)23(3)4/h6-7,10H,5H2,1-4H3,(H,24,25)(H3,18,19,20,21,22)
InChIKey
FGPRWXULIZEMQN-UHFFFAOYSA-N
Compound name
2-[2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfamoyl]-5-chloro-4-methylphenyl]sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.0754 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08268 198.4
[M+Na]+ 483.06462 204.8
[M-H]- 459.06812 200.9
[M+NH4]+ 478.10922 203.3
[M+K]+ 499.03856 198.4
[M+H-H2O]+ 443.07266 190.5
[M+HCOO]- 505.07360 201.9
[M+CH3COO]- 519.08925 237.2
[M+Na-2H]- 481.05007 198.3
[M]+ 460.07485 204.1
[M]- 460.07595 204.1
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.