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]+ 135.057116 125.7
[M+Na]+ 157.039058 134.5
[M-H]- 133.042564 126.3
[M+NH4]+ 152.083663 148.8
[M+K]+ 173.012998 132.4
[M+H-H2O]+ 117.047100 123.0
[M+HCOO]- 179.048041 143.9
[M+CH3COO]- 193.063691 172.5
[M+Na-2H]- 155.024506 133.1
[M]+ 134.04929142 129.1
[M]- 134.05038858 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