CID 12469464

S-tert-butyl chlorothioformate

Structural Information

Molecular Formula
C5H9ClOS
SMILES
CC(C)(C)SC(=O)Cl
InChI
InChI=1S/C5H9ClOS/c1-5(2,3)8-4(6)7/h1-3H3
InChIKey
IFVLGABUISIOQQ-UHFFFAOYSA-N
Compound name
S-tert-butyl chloromethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

152.00627 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.013546 127.8
[M+Na]+ 174.995488 136.7
[M-H]- 150.998994 129.1
[M+NH4]+ 170.040093 150.8
[M+K]+ 190.969428 134.4
[M+H-H2O]+ 135.003530 125.1
[M+HCOO]- 197.004471 139.9
[M+CH3COO]- 211.020121 172.8
[M+Na-2H]- 172.980936 131.0
[M]+ 152.00572142 131.9
[M]- 152.00681858 131.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe