CID 5280971

3-chloroacrolein

Structural Information

Molecular Formula
C3H3ClO
SMILES
C(=C/Cl)\C=O
InChI
InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1+
InChIKey
ZSOPPQGHWJVKJB-OWOJBTEDSA-N
Compound name
(E)-3-chloroprop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

91
Patents

89.98724 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 90.994516 110.3
[M+Na]+ 112.97646 120.3
[M-H]- 88.979964 111.1
[M+NH4]+ 108.02106 135.0
[M+K]+ 128.95040 118.1
[M+H-H2O]+ 72.984500 107.8
[M+HCOO]- 134.98544 131.2
[M+CH3COO]- 149.00109 161.6
[M+Na-2H]- 110.96191 118.9
[M]+ 89.986691 112.2
[M]- 89.987789 112.2
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