CID 7131154

4-(1h-1,2,3-benzotriazol-1-ylmethyl)benzoic acid

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.09241 155.4
[M+Na]+ 276.07435 170.5
[M+NH4]+ 271.11895 162.7
[M+K]+ 292.04829 165.6
[M-H]- 252.07785 157.6
[M+Na-2H]- 274.05980 163.7
[M]+ 253.08458 158.1
[M]- 253.08568 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe