CID 10821157

3-phenylpent-4-enoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

90
Patents

176.08372 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.090996 138.1
[M+Na]+ 199.072938 144.3
[M-H]- 175.076444 140.1
[M+NH4]+ 194.117543 157.3
[M+K]+ 215.046878 141.8
[M+H-H2O]+ 159.080980 132.5
[M+HCOO]- 221.081921 159.4
[M+CH3COO]- 235.097571 178.7
[M+Na-2H]- 197.058386 142.3
[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