CID 379428

2-(2,2-dicyanovinyl)benzoic acid

Structural Information

Molecular Formula
C11H6N2O2
SMILES
C1=CC=C(C(=C1)C=C(C#N)C#N)C(=O)O
InChI
InChI=1S/C11H6N2O2/c12-6-8(7-13)5-9-3-1-2-4-10(9)11(14)15/h1-5H,(H,14,15)
InChIKey
YUXGAGACINXLBI-UHFFFAOYSA-N
Compound name
2-(2,2-dicyanoethenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

198.04292 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.050196 160.0
[M+Na]+ 221.032138 169.4
[M-H]- 197.035644 162.6
[M+NH4]+ 216.076743 172.0
[M+K]+ 237.006078 165.5
[M+H-H2O]+ 181.040180 145.0
[M+HCOO]- 243.041121 171.1
[M+CH3COO]- 257.056771 214.4
[M+Na-2H]- 219.017586 160.4
[M]+ 198.04237142 151.1
[M]- 198.04346858 151.1
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

patents stripe