CID 2404997

731001-98-2

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₃S

SMILES

CC1=NN=C(N1C2=CC=CC=C2OC)SCC(=O)O

InChI

InChI=1S/C12H13N3O3S/c1-8-13-14-12(19-7-11(16)17)15(8)9-5-3-4-6-10(9)18-2/h3-6H,7H2,1-2H3,(H,16,17)

InChIKey

BIORTDPZPGFJGS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 279.06775 Da
Monoisotopic Mass: 1.9
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]+	280.075026	160.9
[M+Na]+	302.056968	170.8
[M-H]-	278.060474	163.6
[M+NH4]+	297.101573	175.0
[M+K]+	318.030908	166.9
[M+H-H2O]+	262.065010	153.1
[M+HCOO]-	324.065951	176.2
[M+CH3COO]-	338.081601	194.9
[M+Na-2H]-	300.042416	160.7
[M]+	279.06720142	166.2
[M]-	279.06829858	166.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe