CID 560790

2-chloroacrolein

Structural Information

Molecular Formula
C3H3ClO
SMILES
C=C(C=O)Cl
InChI
InChI=1S/C3H3ClO/c1-3(4)2-5/h2H,1H2
InChIKey
ZWHANXMMZRUTAY-UHFFFAOYSA-N
Compound name
2-chloroprop-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

625
Patents

89.98724 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 90.994516 110.1
[M+Na]+ 112.97646 119.7
[M-H]- 88.979964 111.0
[M+NH4]+ 108.02106 134.7
[M+K]+ 128.95040 117.9
[M+H-H2O]+ 72.984500 107.6
[M+HCOO]- 134.98544 130.1
[M+CH3COO]- 149.00109 163.0
[M+Na-2H]- 110.96191 117.4
[M]+ 89.986691 111.4
[M]- 89.987789 111.4
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