CID 6474815

2-(benzotriazol-2-yl)-3-(4-carboxyphenyl)-acrylonitrile

Structural Information

Molecular Formula
C16H10N4O2
SMILES
C1=CC2=NN(N=C2C=C1)/C(=C\C3=CC=C(C=C3)C(=O)O)/C#N
InChI
InChI=1S/C16H10N4O2/c17-10-13(9-11-5-7-12(8-6-11)16(21)22)20-18-14-3-1-2-4-15(14)19-20/h1-9H,(H,21,22)/b13-9-
InChIKey
JTGPVZQTPAODSZ-LCYFTJDESA-N
Compound name
4-[(Z)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

290.08038 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08766 169.9
[M+Na]+ 313.06960 180.4
[M-H]- 289.07310 170.5
[M+NH4]+ 308.11420 180.8
[M+K]+ 329.04354 172.9
[M+H-H2O]+ 273.07764 153.3
[M+HCOO]- 335.07858 184.7
[M+CH3COO]- 349.09423 178.4
[M+Na-2H]- 311.05505 172.6
[M]+ 290.07983 165.0
[M]- 290.08093 165.0
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.