CID 7131154

502649-51-6

Structural Information

Molecular Formula

C₁₄H₁₁N₃O₂

SMILES

C1=CC=C2C(=C1)N=NN2CC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C14H11N3O2/c18-14(19)11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9H2,(H,18,19)

InChIKey

RDMODFHZZDKNAO-UHFFFAOYSA-N

Compound name

4-(benzotriazol-1-ylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 253.08513 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]+	254.09241	155.1
[M+Na]+	276.07435	165.3
[M-H]-	252.07785	158.4
[M+NH4]+	271.11895	170.0
[M+K]+	292.04829	160.2
[M+H-H2O]+	236.08239	146.1
[M+HCOO]-	298.08333	175.6
[M+CH3COO]-	312.09898	167.2
[M+Na-2H]-	274.05980	161.4
[M]+	253.08458	157.1
[M]-	253.08568	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe