CID 5370650

(4e)-5-phenylpent-4-enoic acid

Structural Information

Molecular Formula
C11H12O2
SMILES
C1=CC=C(C=C1)/C=C/CCC(=O)O
InChI
InChI=1S/C11H12O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H,5,9H2,(H,12,13)/b8-4+
InChIKey
ISCHCBAXHSLKOZ-XBXARRHUSA-N
Compound name
(E)-5-phenylpent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

193
Patents

176.08372 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.09100 138.2
[M+Na]+ 199.07294 144.7
[M-H]- 175.07644 140.1
[M+NH4]+ 194.11754 157.5
[M+K]+ 215.04688 141.7
[M+H-H2O]+ 159.08098 132.5
[M+HCOO]- 221.08192 160.5
[M+CH3COO]- 235.09757 177.1
[M+Na-2H]- 197.05839 143.6
[M]+ 176.08317 137.7
[M]- 176.08427 137.7
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