CID 19040135

15451-35-1

Structural Information

Molecular Formula
C11H12O2
SMILES
C=CCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C11H12O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2,5-8H,1,3-4H2,(H,12,13)
InChIKey
BSXPMRFSNMSKMC-UHFFFAOYSA-N
Compound name
4-but-3-enylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

176.08372 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.090996 137.1
[M+Na]+ 199.072938 144.5
[M-H]- 175.076444 139.4
[M+NH4]+ 194.117543 156.7
[M+K]+ 215.046878 141.5
[M+H-H2O]+ 159.080980 131.7
[M+HCOO]- 221.081921 159.4
[M+CH3COO]- 235.097571 179.0
[M+Na-2H]- 197.058386 141.9
[M]+ 176.08317142 137.1
[M]- 176.08426858 137.1
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