CID 3075362

178408-14-5

Structural Information

Molecular Formula
C13H15NO3S
SMILES
CC(C)(C)OC(=O)C(=O)NC(=S)C1=CC=CC=C1
InChI
InChI=1S/C13H15NO3S/c1-13(2,3)17-12(16)10(15)14-11(18)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15,18)
InChIKey
WSBQIMJLGIUYKP-UHFFFAOYSA-N
Compound name
tert-butyl 2-(benzenecarbonothioylamino)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.07727 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08455 161.7
[M+Na]+ 288.06649 170.2
[M+NH4]+ 283.11109 167.9
[M+K]+ 304.04043 164.6
[M-H]- 264.06999 161.7
[M+Na-2H]- 286.05194 165.5
[M]+ 265.07672 163.1
[M]- 265.07782 163.1
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.