CID 3071569

Brn 4818747

Structural Information

Molecular Formula

C₁₄H₁₄N₄O₂S

SMILES

CCOC(=O)CSC1=NC2=CC=CC=C2N3C=NN=C3C1

InChI

InChI=1S/C14H14N4O2S/c1-2-20-14(19)8-21-13-7-12-17-15-9-18(12)11-6-4-3-5-10(11)16-13/h3-6,9H,2,7-8H2,1H3

InChIKey

GWQWBGWPDSIXFL-UHFFFAOYSA-N

Compound name

ethyl 2-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-ylsulfanyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.08374 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]+	303.091016	167.3
[M+Na]+	325.072958	176.4
[M-H]-	301.076464	169.5
[M+NH4]+	320.117563	180.9
[M+K]+	341.046898	175.9
[M+H-H2O]+	285.081000	158.3
[M+HCOO]-	347.081941	180.0
[M+CH3COO]-	361.097591	177.6
[M+Na-2H]-	323.058406	170.3
[M]+	302.08319142	170.5
[M]-	302.08428858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.