CID 12679914

72846-28-7

Structural Information

Molecular Formula
C6H9ClO
SMILES
CC(C)C(=C)C(=O)Cl
InChI
InChI=1S/C6H9ClO/c1-4(2)5(3)6(7)8/h4H,3H2,1-2H3
InChIKey
LLIIFMUNEXVLGA-UHFFFAOYSA-N
Compound name
3-methyl-2-methylidenebutanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

132.0342 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.04148 123.7
[M+Na]+ 155.02342 131.7
[M-H]- 131.02692 124.3
[M+NH4]+ 150.06802 146.5
[M+K]+ 170.99736 129.9
[M+H-H2O]+ 115.03146 120.8
[M+HCOO]- 177.03240 140.8
[M+CH3COO]- 191.04805 173.8
[M+Na-2H]- 153.00887 126.9
[M]+ 132.03365 125.0
[M]- 132.03475 125.0
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