CID 135558976

540775-20-0

Structural Information

Molecular Formula
C12H12N4O3S
SMILES
CC1=NN=C(N1/N=C/C2=CC=C(C=C2)O)SCC(=O)O
InChI
InChI=1S/C12H12N4O3S/c1-8-14-15-12(20-7-11(18)19)16(8)13-6-9-2-4-10(17)5-3-9/h2-6,17H,7H2,1H3,(H,18,19)/b13-6+
InChIKey
MCFAKNDERAPPTQ-AWNIVKPZSA-N
Compound name
2-[[4-[(E)-(4-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.06302 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.07030 164.2
[M+Na]+ 315.05224 173.4
[M-H]- 291.05574 166.8
[M+NH4]+ 310.09684 177.2
[M+K]+ 331.02618 168.8
[M+H-H2O]+ 275.06028 155.9
[M+HCOO]- 337.06122 180.6
[M+CH3COO]- 351.07687 198.5
[M+Na-2H]- 313.03769 164.8
[M]+ 292.06247 167.9
[M]- 292.06357 167.9
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.