CID 122164066

Tert-butyl 4-[(chlorosulfonyl)methyl]azepane-1-carboxylate

Structural Information

Molecular Formula
C12H22ClNO4S
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)CS(=O)(=O)Cl
InChI
InChI=1S/C12H22ClNO4S/c1-12(2,3)18-11(15)14-7-4-5-10(6-8-14)9-19(13,16)17/h10H,4-9H2,1-3H3
InChIKey
WILWNVQOKSGXME-UHFFFAOYSA-N
Compound name
tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0958 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10308 163.1
[M+Na]+ 334.08502 167.0
[M-H]- 310.08852 165.7
[M+NH4]+ 329.12962 176.8
[M+K]+ 350.05896 169.6
[M+H-H2O]+ 294.09306 157.3
[M+HCOO]- 356.09400 168.9
[M+CH3COO]- 370.10965 198.8
[M+Na-2H]- 332.07047 163.8
[M]+ 311.09525 162.9
[M]- 311.09635 162.9
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.