CID 14178880

Chembl116111

Structural Information

Molecular Formula
C8H12O2
SMILES
CC/C=C(\C=C\C)/C(=O)O
InChI
InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5-6H,4H2,1-2H3,(H,9,10)/b5-3+,7-6+
InChIKey
KFKPLKATEHNYRP-TWTPFVCWSA-N
Compound name
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

140.08372 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 131.0
[M+Na]+ 163.07294 137.7
[M-H]- 139.07644 129.9
[M+NH4]+ 158.11754 152.1
[M+K]+ 179.04688 136.0
[M+H-H2O]+ 123.08098 126.8
[M+HCOO]- 185.08192 151.9
[M+CH3COO]- 199.09757 172.0
[M+Na-2H]- 161.05839 134.1
[M]+ 140.08317 130.5
[M]- 140.08427 130.5
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