CID 101104

Benzeneacetic acid, alpha-2-propen-1-yl-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

123
Patents

176.08372 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.09100 138.1
[M+Na]+ 199.07294 144.3
[M-H]- 175.07644 140.1
[M+NH4]+ 194.11754 157.3
[M+K]+ 215.04688 141.8
[M+H-H2O]+ 159.08098 132.5
[M+HCOO]- 221.08192 159.4
[M+CH3COO]- 235.09757 178.7
[M+Na-2H]- 197.05839 142.3
[M]+ 176.08317 137.1
[M]- 176.08427 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