CID 6475341

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

Structural Information

Molecular Formula
C15H10ClN3O2
SMILES
C1=CC=C2C(=C1)N=NN2/C(=C/C3=CC=C(C=C3)Cl)/C(=O)O
InChI
InChI=1S/C15H10ClN3O2/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
KKDOQKJIYGDFIS-NTEUORMPSA-N
Compound name
(E)-2-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

299.04614 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.05342 164.7
[M+Na]+ 322.03536 175.1
[M-H]- 298.03886 167.6
[M+NH4]+ 317.07996 178.4
[M+K]+ 338.00930 168.2
[M+H-H2O]+ 282.04340 155.8
[M+HCOO]- 344.04434 179.2
[M+CH3COO]- 358.05999 175.8
[M+Na-2H]- 320.02081 168.8
[M]+ 299.04559 167.7
[M]- 299.04669 167.7
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

No patent data available for this compound.