CID 7847

Acrolein

Structural Information

Molecular Formula
C3H4O
SMILES
C=CC=O
InChI
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
InChIKey
HGINCPLSRVDWNT-UHFFFAOYSA-N
Compound name
prop-2-enal
Related CIDs

2D Structure

compound 2d structure
11
Annotation Hits

5766
References

124601
Patents

56.026215 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 57.033491 104.1
[M+Na]+ 79.015433 113.2
[M-H]- 55.018939 105.1
[M+NH4]+ 74.060038 129.3
[M+K]+ 94.989373 113.3
[M+H-H2O]+ 39.023475 100.8
[M+HCOO]- 101.02442 129.6
[M+CH3COO]- 115.04007 158.3
[M+Na-2H]- 77.000881 113.2
[M]+ 56.025666 104.4
[M]- 56.026764 104.4
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

No patent data available for this compound.