CID 5070716

387361-57-1

Structural Information

Molecular Formula
C12H14ClNO2S
SMILES
C1CCC2C(C1)N2S(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C12H14ClNO2S/c13-9-5-7-10(8-6-9)17(15,16)14-11-3-1-2-4-12(11)14/h5-8,11-12H,1-4H2
InChIKey
JYTXFOBJESQCQK-UHFFFAOYSA-N
Compound name
7-(4-chlorophenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.04337 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05065 155.5
[M+Na]+ 294.03259 165.6
[M-H]- 270.03609 161.9
[M+NH4]+ 289.07719 168.1
[M+K]+ 310.00653 160.1
[M+H-H2O]+ 254.04063 149.3
[M+HCOO]- 316.04157 165.0
[M+CH3COO]- 330.05722 195.2
[M+Na-2H]- 292.01804 159.6
[M]+ 271.04282 159.6
[M]- 271.04392 159.6
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

No patent data available for this compound.