CID 12748359

3-ethylpent-2-enoic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CCC(=CC(=O)O)CC
InChI
InChI=1S/C7H12O2/c1-3-6(4-2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
LKHHEMHSIKGIBO-UHFFFAOYSA-N
Compound name
3-ethylpent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

275
Patents

128.08372 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 127.9
[M+Na]+ 151.07294 134.5
[M-H]- 127.07644 126.8
[M+NH4]+ 146.11754 149.4
[M+K]+ 167.04688 133.8
[M+H-H2O]+ 111.08098 123.7
[M+HCOO]- 173.08192 148.8
[M+CH3COO]- 187.09757 170.6
[M+Na-2H]- 149.05839 131.5
[M]+ 128.08317 127.7
[M]- 128.08427 127.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe