CID 11229257

(e)-5-(2-methylphenyl)pent-4-enoic acid

Structural Information

Molecular Formula
C12H14O2
SMILES
CC1=CC=CC=C1/C=C/CCC(=O)O
InChI
InChI=1S/C12H14O2/c1-10-6-2-3-7-11(10)8-4-5-9-12(13)14/h2-4,6-8H,5,9H2,1H3,(H,13,14)/b8-4+
InChIKey
DRZNYKPVRLVHJG-XBXARRHUSA-N
Compound name
(E)-5-(2-methylphenyl)pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

190.09938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 142.0
[M+Na]+ 213.08860 149.1
[M-H]- 189.09210 144.2
[M+NH4]+ 208.13320 161.1
[M+K]+ 229.06254 145.8
[M+H-H2O]+ 173.09664 136.4
[M+HCOO]- 235.09758 164.0
[M+CH3COO]- 249.11323 181.3
[M+Na-2H]- 211.07405 146.2
[M]+ 190.09883 142.3
[M]- 190.09993 142.3
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