CID 13370798

3-cyanocinnamic acid

Structural Information

Molecular Formula
C10H7NO2
SMILES
C1=CC(=CC(=C1)C#N)/C=C/C(=O)O
InChI
InChI=1S/C10H7NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-6H,(H,12,13)/b5-4+
InChIKey
WEYFZKRRQZYAJI-SNAWJCMRSA-N
Compound name
(E)-3-(3-cyanophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

194
Patents

173.04768 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.05496 138.9
[M+Na]+ 196.03690 148.9
[M-H]- 172.04040 141.2
[M+NH4]+ 191.08150 156.6
[M+K]+ 212.01084 145.1
[M+H-H2O]+ 156.04494 127.0
[M+HCOO]- 218.04588 158.0
[M+CH3COO]- 232.06153 189.2
[M+Na-2H]- 194.02235 143.6
[M]+ 173.04713 133.4
[M]- 173.04823 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