CID 21156041

Pentanoyl chloride, 2-mercapto-2-methyl-4-oxo-

Structural Information

Molecular Formula
C6H9ClO2S
SMILES
CC(=O)CC(C)(C(=O)Cl)S
InChI
InChI=1S/C6H9ClO2S/c1-4(8)3-6(2,10)5(7)9/h10H,3H2,1-2H3
InChIKey
ORBGWMQEAXTZQX-UHFFFAOYSA-N
Compound name
2-methyl-4-oxo-2-sulfanylpentanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.00117 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.00845 133.4
[M+Na]+ 202.99039 141.6
[M-H]- 178.99389 134.5
[M+NH4]+ 198.03499 154.9
[M+K]+ 218.96433 139.4
[M+H-H2O]+ 162.99843 130.4
[M+HCOO]- 224.99937 144.7
[M+CH3COO]- 239.01502 179.0
[M+Na-2H]- 200.97584 135.2
[M]+ 180.00062 138.3
[M]- 180.00172 138.3
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

No patent data available for this compound.