CID 14534406

120723-06-0

Structural Information

Molecular Formula

C₈H₇N₃O₂

SMILES

COC(=O)C1=CC=CC2=NNN=C21

InChI

InChI=1S/C8H7N3O2/c1-13-8(12)5-3-2-4-6-7(5)10-11-9-6/h2-4H,1H3,(H,9,10,11)

InChIKey

DSQFYUWSAZEJBL-UHFFFAOYSA-N

Compound name

methyl 2H-benzotriazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 317
Patents: 177.05383 Da
Monoisotopic Mass: 0.9
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]+	178.06111	134.5
[M+Na]+	200.04305	147.4
[M+NH4]+	195.08765	141.5
[M+K]+	216.01699	144.2
[M-H]-	176.04655	133.8
[M+Na-2H]-	198.02850	140.4
[M]+	177.05328	135.9
[M]-	177.05438	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe