CID 32743

3-butenoic acid

Structural Information

Molecular Formula
C4H6O2
SMILES
C=CCC(=O)O
InChI
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)
InChIKey
PVEOYINWKBTPIZ-UHFFFAOYSA-N
Compound name
but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

41
References

77812
Patents

86.03678 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 87.044056 113.4
[M+Na]+ 109.02600 121.5
[M-H]- 85.029504 112.8
[M+NH4]+ 104.07060 136.6
[M+K]+ 124.99994 121.1
[M+H-H2O]+ 69.034040 109.8
[M+HCOO]- 131.03498 136.3
[M+CH3COO]- 145.05063 161.3
[M+Na-2H]- 107.01145 120.0
[M]+ 86.036231 112.9
[M]- 86.037329 112.9
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