CID 677742

Oprea1_785155

Structural Information

Molecular Formula

C₁₄H₁₆N₄O₃S

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=CN2C

InChI

InChI=1S/C14H16N4O3S/c1-3-21-13(20)10-4-6-11(7-5-10)16-12(19)8-22-14-17-15-9-18(14)2/h4-7,9H,3,8H2,1-2H3,(H,16,19)

InChIKey

YPACASFRGLVCLC-UHFFFAOYSA-N

Compound name

ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 320.0943 Da
Monoisotopic Mass: 1.4
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]+	321.101576	172.9
[M+Na]+	343.083518	180.5
[M-H]-	319.087024	176.3
[M+NH4]+	338.128123	185.2
[M+K]+	359.057458	176.9
[M+H-H2O]+	303.091560	163.9
[M+HCOO]-	365.092501	189.2
[M+CH3COO]-	379.108151	205.8
[M+Na-2H]-	341.068966	172.6
[M]+	320.09375142	178.1
[M]-	320.09484858	178.1

Literature stripe

literature stripe

Patent stripe

patents stripe