CID 515039

Chembl341232

Structural Information

Molecular Formula
C15H18ClN5O5S2
SMILES
CCCCN1C=NN=C1NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)N)Cl)SCC(=O)O
InChI
InChI=1S/C15H18ClN5O5S2/c1-2-3-4-21-8-18-19-15(21)20-28(25,26)12-5-9(14(17)24)10(16)6-11(12)27-7-13(22)23/h5-6,8H,2-4,7H2,1H3,(H2,17,24)(H,19,20)(H,22,23)
InChIKey
INQOHFWIGIKROH-UHFFFAOYSA-N
Compound name
2-[2-[(4-butyl-1,2,4-triazol-3-yl)sulfamoyl]-4-carbamoyl-5-chlorophenyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.0438 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.05108 196.3
[M+Na]+ 470.03302 203.4
[M-H]- 446.03652 198.0
[M+NH4]+ 465.07762 203.2
[M+K]+ 486.00696 196.5
[M+H-H2O]+ 430.04106 189.6
[M+HCOO]- 492.04200 200.2
[M+CH3COO]- 506.05765 225.9
[M+Na-2H]- 468.01847 194.6
[M]+ 447.04325 202.4
[M]- 447.04435 202.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.