CID 735786

16642-94-7

Structural Information

Molecular Formula
C10H7NO2
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)C#N
InChI
InChI=1S/C10H7NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+
InChIKey
USVZQKYCNGNRBV-AATRIKPKSA-N
Compound name
(E)-3-(4-cyanophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

327
Patents

173.04768 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.054956 138.9
[M+Na]+ 196.036898 148.9
[M-H]- 172.040404 141.2
[M+NH4]+ 191.081503 156.6
[M+K]+ 212.010838 145.1
[M+H-H2O]+ 156.044940 127.0
[M+HCOO]- 218.045881 158.0
[M+CH3COO]- 232.061531 189.2
[M+Na-2H]- 194.022346 143.6
[M]+ 173.04713142 133.4
[M]- 173.04822858 133.4
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

patents stripe