CID 312250

O-ethyl 4-(butylsulfamoyl)benzenecarbothioate

Structural Information

Molecular Formula
C13H19NO3S2
SMILES
CCCCNS(=O)(=O)C1=CC=C(C=C1)C(=S)OCC
InChI
InChI=1S/C13H19NO3S2/c1-3-5-10-14-19(15,16)12-8-6-11(7-9-12)13(18)17-4-2/h6-9,14H,3-5,10H2,1-2H3
InChIKey
NVSRDWXNKYORGR-UHFFFAOYSA-N
Compound name
O-ethyl 4-(butylsulfamoyl)benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.08063 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08791 167.5
[M+Na]+ 324.06985 173.4
[M-H]- 300.07335 170.1
[M+NH4]+ 319.11445 182.7
[M+K]+ 340.04379 168.2
[M+H-H2O]+ 284.07789 160.5
[M+HCOO]- 346.07883 179.0
[M+CH3COO]- 360.09448 201.7
[M+Na-2H]- 322.05530 168.1
[M]+ 301.08008 171.9
[M]- 301.08118 171.9
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.