CID 4438231

3-vinylbenzoic acid

Structural Information

Molecular Formula
C9H8O2
SMILES
C=CC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C9H8O2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2,(H,10,11)
InChIKey
VWXZFDWVWMQRQR-UHFFFAOYSA-N
Compound name
3-ethenylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2359
Patents

148.05243 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.05971 129.4
[M+Na]+ 171.04165 142.1
[M+NH4]+ 166.08625 137.5
[M+K]+ 187.01559 136.2
[M-H]- 147.04515 130.7
[M+Na-2H]- 169.02710 135.9
[M]+ 148.05188 131.4
[M]- 148.05298 131.4
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

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