CID 2454992

796067-59-9

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂S

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C

InChI

InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)15-9(2)13-14-12(15)18-7-11(16)17/h3-6H,7H2,1-2H3,(H,16,17)

InChIKey

VGYSKBOFFYSREU-UHFFFAOYSA-N

Compound name

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.07285 Da
Monoisotopic Mass: 2.3
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]+	264.080126	157.9
[M+Na]+	286.062068	168.1
[M-H]-	262.065574	160.6
[M+NH4]+	281.106673	172.8
[M+K]+	302.036008	163.6
[M+H-H2O]+	246.070110	150.2
[M+HCOO]-	308.071051	173.0
[M+CH3COO]-	322.086701	192.8
[M+Na-2H]-	284.047516	157.5
[M]+	263.07230142	161.9
[M]-	263.07339858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.