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]+ 266.084546 161.1
[M+Na]+ 288.066488 166.4
[M-H]- 264.069994 164.5
[M+NH4]+ 283.111093 177.7
[M+K]+ 304.040428 164.2
[M+H-H2O]+ 248.074530 154.8
[M+HCOO]- 310.075471 176.7
[M+CH3COO]- 324.091121 195.0
[M+Na-2H]- 286.051936 162.0
[M]+ 265.07672142 163.3
[M]- 265.07781858 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.