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]+ 293.07030 164.6
[M+Na]+ 315.05224 173.3
[M+NH4]+ 310.09684 168.5
[M+K]+ 331.02618 169.9
[M-H]- 291.05574 163.5
[M+Na-2H]- 313.03769 167.8
[M]+ 292.06247 165.3
[M]- 292.06357 165.3
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.