CID 378480

Nsc661080

Structural Information

Molecular Formula
C15H19ClN4O4S2
SMILES
CCCCN1C=NN=C1NS(=O)(=O)C2=C(C=C(C(=C2)C)Cl)SCC(=O)O
InChI
InChI=1S/C15H19ClN4O4S2/c1-3-4-5-20-9-17-18-15(20)19-26(23,24)13-6-10(2)11(16)7-12(13)25-8-14(21)22/h6-7,9H,3-5,8H2,1-2H3,(H,18,19)(H,21,22)
InChIKey
RWAGUBKMSDEUSL-UHFFFAOYSA-N
Compound name
2-[2-[(4-butyl-1,2,4-triazol-3-yl)sulfamoyl]-5-chloro-4-methylphenyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.05362 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.06090 191.9
[M+Na]+ 441.04284 200.7
[M-H]- 417.04634 194.1
[M+NH4]+ 436.08744 201.0
[M+K]+ 457.01678 193.4
[M+H-H2O]+ 401.05088 185.2
[M+HCOO]- 463.05182 196.0
[M+CH3COO]- 477.06747 218.8
[M+Na-2H]- 439.02829 190.1
[M]+ 418.05307 199.5
[M]- 418.05417 199.5
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.