CID 312251

O-ethyl 4-(tert-butylsulfamoyl)benzenecarbothioate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.08063 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08791 168.2
[M+Na]+ 324.06985 174.5
[M-H]- 300.07335 171.1
[M+NH4]+ 319.11445 183.6
[M+K]+ 340.04379 169.8
[M+H-H2O]+ 284.07789 161.7
[M+HCOO]- 346.07883 178.3
[M+CH3COO]- 360.09448 201.5
[M+Na-2H]- 322.05530 169.9
[M]+ 301.08008 172.1
[M]- 301.08118 172.1
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.