CID 3037956

Brn 3002142

Structural Information

Molecular Formula
C12H12N4O3S
SMILES
C1=CC(=CC=C1C2=NC(=S)NN2)NC(=O)CCC(=O)O
InChI
InChI=1S/C12H12N4O3S/c17-9(5-6-10(18)19)13-8-3-1-7(2-4-8)11-14-12(20)16-15-11/h1-4H,5-6H2,(H,13,17)(H,18,19)(H2,14,15,16,20)
InChIKey
RNKOVIAZTLLEKC-UHFFFAOYSA-N
Compound name
4-oxo-4-[4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.06302 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.070296 164.1
[M+Na]+ 315.052238 171.4
[M-H]- 291.055744 163.7
[M+NH4]+ 310.096843 175.3
[M+K]+ 331.026178 165.1
[M+H-H2O]+ 275.060280 156.3
[M+HCOO]- 337.061221 176.7
[M+CH3COO]- 351.076871 193.0
[M+Na-2H]- 313.037686 163.6
[M]+ 292.06247142 162.5
[M]- 292.06356858 162.5
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.