CID 21652442

4-chloro-2,2-dimethylbutanal

Structural Information

Molecular Formula
C6H11ClO
SMILES
CC(C)(CCCl)C=O
InChI
InChI=1S/C6H11ClO/c1-6(2,5-8)3-4-7/h5H,3-4H2,1-2H3
InChIKey
ADDYNWQLLPADQI-UHFFFAOYSA-N
Compound name
4-chloro-2,2-dimethylbutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

134.04984 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.05712 125.7
[M+Na]+ 157.03906 134.5
[M-H]- 133.04256 126.3
[M+NH4]+ 152.08366 148.8
[M+K]+ 173.01300 132.4
[M+H-H2O]+ 117.04710 123.0
[M+HCOO]- 179.04804 143.9
[M+CH3COO]- 193.06369 172.5
[M+Na-2H]- 155.02451 133.1
[M]+ 134.04929 129.1
[M]- 134.05039 129.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe