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

5716
References

95101
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

literature stripe

Patent stripe

patents stripe