CID 447466

Crotonaldehyde

Structural Information

Molecular Formula
C4H6O
SMILES
C/C=C/C=O
InChI
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
InChIKey
MLUCVPSAIODCQM-NSCUHMNNSA-N
Compound name
(E)-but-2-enal
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

420
References

65479
Patents

70.04186 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 71.049136 109.0
[M+Na]+ 93.031078 117.8
[M-H]- 69.034584 109.9
[M+NH4]+ 88.075683 133.8
[M+K]+ 109.00502 117.6
[M+H-H2O]+ 53.039120 105.5
[M+HCOO]- 115.04006 134.2
[M+CH3COO]- 129.05571 160.6
[M+Na-2H]- 91.016526 117.6
[M]+ 70.041311 109.6
[M]- 70.042409 109.6
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