CID 12933327

3-methylbutane-1-sulfonyl chloride

Structural Information

Molecular Formula
C5H11ClO2S
SMILES
CC(C)CCS(=O)(=O)Cl
InChI
InChI=1S/C5H11ClO2S/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3
InChIKey
CAOXTJCSAJIUGW-UHFFFAOYSA-N
Compound name
3-methylbutane-1-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

216
Patents

170.01683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.02411 130.5
[M+Na]+ 193.00605 139.4
[M-H]- 169.00955 131.6
[M+NH4]+ 188.05065 152.5
[M+K]+ 208.97999 136.8
[M+H-H2O]+ 153.01409 127.5
[M+HCOO]- 215.01503 143.0
[M+CH3COO]- 229.03068 175.3
[M+Na-2H]- 190.99150 133.7
[M]+ 170.01628 135.5
[M]- 170.01738 135.5
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