CID 6475340

(e)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enoic acid

Structural Information

Molecular Formula
C15H10BrN3O2
SMILES
C1=CC=C2C(=C1)N=NN2/C(=C/C3=CC=C(C=C3)Br)/C(=O)O
InChI
InChI=1S/C15H10BrN3O2/c16-11-7-5-10(6-8-11)9-14(15(20)21)19-13-4-2-1-3-12(13)17-18-19/h1-9H,(H,20,21)/b14-9+
InChIKey
NAWQZLXPLMOUSZ-NTEUORMPSA-N
Compound name
(E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

342.99564 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.00292 168.1
[M+Na]+ 365.98486 180.2
[M-H]- 341.98836 173.9
[M+NH4]+ 361.02946 183.2
[M+K]+ 381.95880 167.6
[M+H-H2O]+ 325.99290 166.2
[M+HCOO]- 387.99384 185.3
[M+CH3COO]- 402.00949 180.8
[M+Na-2H]- 363.97031 173.7
[M]+ 342.99509 187.7
[M]- 342.99619 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.