CID 1983381

578754-67-3

Structural Information

Molecular Formula

C₁₉H₁₈BrN₅O₃S

SMILES

CCOC(=O)CNC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CN=CC=C3

InChI

InChI=1S/C19H18BrN5O3S/c1-2-28-17(27)11-22-16(26)12-29-19-24-23-18(13-4-3-9-21-10-13)25(19)15-7-5-14(20)6-8-15/h3-10H,2,11-12H2,1H3,(H,22,26)

InChIKey

IXGGXDHRRLBGLY-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 475.03137 Da
Monoisotopic Mass: 2.8
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]+	476.038646	188.5
[M+Na]+	498.020588	198.8
[M-H]-	474.024094	196.3
[M+NH4]+	493.065193	197.4
[M+K]+	513.994528	185.8
[M+H-H2O]+	458.028630	185.3
[M+HCOO]-	520.029571	201.7
[M+CH3COO]-	534.045221	227.5
[M+Na-2H]-	496.006036	190.4
[M]+	475.03082142	212.0
[M]-	475.03191858	212.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.