CID 936367

573951-09-4

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₃S

SMILES

CC(C)OC(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC

InChI

InChI=1S/C14H18N4O3S/c1-9(2)21-12(19)8-22-14-17-16-13(18(14)15)10-4-6-11(20-3)7-5-10/h4-7,9H,8,15H2,1-3H3

InChIKey

GQYRRKZQKKYYDD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 322.10995 Da
Monoisotopic Mass: 2.4
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]+	323.117226	173.6
[M+Na]+	345.099168	181.8
[M-H]-	321.102674	176.8
[M+NH4]+	340.143773	185.9
[M+K]+	361.073108	178.4
[M+H-H2O]+	305.107210	164.9
[M+HCOO]-	367.108151	189.1
[M+CH3COO]-	381.123801	207.9
[M+Na-2H]-	343.084616	171.7
[M]+	322.10940142	179.0
[M]-	322.11049858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.