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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.070296	164.2
[M+Na]+	315.052238	173.4
[M-H]-	291.055744	166.8
[M+NH4]+	310.096843	177.2
[M+K]+	331.026178	168.8
[M+H-H2O]+	275.060280	155.9
[M+HCOO]-	337.061221	180.6
[M+CH3COO]-	351.076871	198.5
[M+Na-2H]-	313.037686	164.8
[M]+	292.06247142	167.9
[M]-	292.06356858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.