CID 11126235

3-chloro-2,2-dimethylpropanal

Structural Information

Molecular Formula
C5H9ClO
SMILES
CC(C)(CCl)C=O
InChI
InChI=1S/C5H9ClO/c1-5(2,3-6)4-7/h4H,3H2,1-2H3
InChIKey
ITSRYBRMKMEYHL-UHFFFAOYSA-N
Compound name
3-chloro-2,2-dimethylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

120.034195 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.041471 121.0
[M+Na]+ 143.023413 130.2
[M-H]- 119.026919 121.7
[M+NH4]+ 138.068018 144.6
[M+K]+ 158.997353 128.3
[M+H-H2O]+ 103.031455 118.5
[M+HCOO]- 165.032396 139.5
[M+CH3COO]- 179.048046 169.5
[M+Na-2H]- 141.008861 128.9
[M]+ 120.03364642 123.9
[M]- 120.03474358 123.9
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