CID 6435324

Brn 3364543

Structural Information

Molecular Formula
C16H10ClNO2
SMILES
C1=CC=C(C(=C1)/C=C(/C#N)\C2=CC=CC=C2C(=O)O)Cl
InChI
InChI=1S/C16H10ClNO2/c17-15-8-4-1-5-11(15)9-12(10-18)13-6-2-3-7-14(13)16(19)20/h1-9H,(H,19,20)/b12-9-
InChIKey
WOVKXFUVOGRDSY-XFXZXTDPSA-N
Compound name
2-[(E)-2-(2-chlorophenyl)-1-cyanoethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.04 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.04728 168.6
[M+Na]+ 306.02922 179.3
[M-H]- 282.03272 172.9
[M+NH4]+ 301.07382 182.8
[M+K]+ 322.00316 171.2
[M+H-H2O]+ 266.03726 156.0
[M+HCOO]- 328.03820 182.1
[M+CH3COO]- 342.05385 206.8
[M+Na-2H]- 304.01467 170.1
[M]+ 283.03945 164.4
[M]- 283.04055 164.4
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.