CID 13295037

S-isobutyl chlorothioformate

Structural Information

Molecular Formula
C5H9ClOS
SMILES
CC(C)CSC(=O)Cl
InChI
InChI=1S/C5H9ClOS/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
InChIKey
COAWFKOHQQDMBK-UHFFFAOYSA-N
Compound name
S-(2-methylpropyl) chloromethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

152.00627 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.01355 127.2
[M+Na]+ 174.99549 135.4
[M-H]- 150.99899 128.2
[M+NH4]+ 170.04009 149.9
[M+K]+ 190.96943 133.2
[M+H-H2O]+ 135.00353 124.0
[M+HCOO]- 197.00447 139.8
[M+CH3COO]- 211.02012 174.1
[M+Na-2H]- 172.98094 128.6
[M]+ 152.00572 131.3
[M]- 152.00682 131.3
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

patents stripe