CID 2433148

565179-65-9

Structural Information

Molecular Formula

C₁₁H₁₂N₄O₃S

SMILES

COC1=CC=CC=C1C2=NN=C(N2N)SCC(=O)O

InChI

InChI=1S/C11H12N4O3S/c1-18-8-5-3-2-4-7(8)10-13-14-11(15(10)12)19-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17)

InChIKey

JKPWEPXMZBBPNR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.06302 Da
Monoisotopic Mass: 1.3
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]+	281.070296	160.3
[M+Na]+	303.052238	169.6
[M-H]-	279.055744	162.5
[M+NH4]+	298.096843	173.6
[M+K]+	319.026178	165.4
[M+H-H2O]+	263.060280	152.2
[M+HCOO]-	325.061221	176.2
[M+CH3COO]-	339.076871	196.5
[M+Na-2H]-	301.037686	160.4
[M]+	280.06247142	163.5
[M]-	280.06356858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.