CID 12396513

66297-67-4

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₃S

SMILES

COC1=CC=C(C=C1)N2C=NN=C2SCC(=O)O

InChI

InChI=1S/C11H11N3O3S/c1-17-9-4-2-8(3-5-9)14-7-12-13-11(14)18-6-10(15)16/h2-5,7H,6H2,1H3,(H,15,16)

InChIKey

BUMBJVUIZHVAHL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.05212 Da
Monoisotopic Mass: 1.5
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]+	266.059396	156.5
[M+Na]+	288.041338	166.0
[M-H]-	264.044844	158.9
[M+NH4]+	283.085943	170.8
[M+K]+	304.015278	162.3
[M+H-H2O]+	248.049380	148.5
[M+HCOO]-	310.050321	172.1
[M+CH3COO]-	324.065971	190.7
[M+Na-2H]-	286.026786	157.4
[M]+	265.05157142	161.0
[M]-	265.05266858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.