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 161.1
[M+Na]+ 288.06649 166.4
[M-H]- 264.06999 164.5
[M+NH4]+ 283.11109 177.7
[M+K]+ 304.04043 164.2
[M+H-H2O]+ 248.07453 154.8
[M+HCOO]- 310.07547 176.7
[M+CH3COO]- 324.09112 195.0
[M+Na-2H]- 286.05194 162.0
[M]+ 265.07672 163.3
[M]- 265.07782 163.3
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.