CID 28102875

3-(cyclooctylsulfamoyl)benzene-1-carbothioamide

Structural Information

Molecular Formula
C15H22N2O2S2
SMILES
C1CCCC(CCC1)NS(=O)(=O)C2=CC=CC(=C2)C(=S)N
InChI
InChI=1S/C15H22N2O2S2/c16-15(20)12-7-6-10-14(11-12)21(18,19)17-13-8-4-2-1-3-5-9-13/h6-7,10-11,13,17H,1-5,8-9H2,(H2,16,20)
InChIKey
NZFRNKMAAVEDPP-UHFFFAOYSA-N
Compound name
3-(cyclooctylsulfamoyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.11227 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11955 157.7
[M+Na]+ 349.10149 161.0
[M-H]- 325.10499 159.9
[M+NH4]+ 344.14609 163.9
[M+K]+ 365.07543 159.4
[M+H-H2O]+ 309.10953 153.7
[M+HCOO]- 371.11047 161.8
[M+CH3COO]- 385.12612 232.6
[M+Na-2H]- 347.08694 156.4
[M]+ 326.11172 155.5
[M]- 326.11282 155.5
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.