CID 23422987

1077-07-2

Structural Information

Molecular Formula
C10H10O2
SMILES
C=CCC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C10H10O2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2-3,5-7H,1,4H2,(H,11,12)
InChIKey
NJACFYHMOFEZDU-UHFFFAOYSA-N
Compound name
3-prop-2-enylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

162.06808 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.075356 132.4
[M+Na]+ 185.057298 140.2
[M-H]- 161.060804 134.9
[M+NH4]+ 180.101903 152.6
[M+K]+ 201.031238 137.5
[M+H-H2O]+ 145.065340 127.2
[M+HCOO]- 207.066281 155.0
[M+CH3COO]- 221.081931 175.9
[M+Na-2H]- 183.042746 137.8
[M]+ 162.06753142 132.1
[M]- 162.06862858 132.1
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