CID 137698804

2138169-55-6

Structural Information

Molecular Formula
C9H12ClNO3S
SMILES
C1CCC2=C(CC1)ON=C2CS(=O)(=O)Cl
InChI
InChI=1S/C9H12ClNO3S/c10-15(12,13)6-8-7-4-2-1-3-5-9(7)14-11-8/h1-6H2
InChIKey
FSPIPBLXXZZTKX-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-ylmethanesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.02264 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.02992 149.3
[M+Na]+ 272.01186 157.1
[M-H]- 248.01536 154.2
[M+NH4]+ 267.05646 166.9
[M+K]+ 287.98580 158.5
[M+H-H2O]+ 232.01990 144.3
[M+HCOO]- 294.02084 159.1
[M+CH3COO]- 308.03649 187.2
[M+Na-2H]- 269.99731 153.0
[M]+ 249.02209 150.2
[M]- 249.02319 150.2
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.