CID 3001543

165549-88-2

Structural Information

Molecular Formula
C16H22ClNO3S
SMILES
CC(C)(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)(C)C)Cl
InChI
InChI=1S/C16H22ClNO3S/c1-15(2,3)20-13(19)11-9-10(7-8-12(11)17)18-14(22)21-16(4,5)6/h7-9H,1-6H3,(H,18,22)
InChIKey
PZBCYNPGXBIUDX-UHFFFAOYSA-N
Compound name
tert-butyl 2-chloro-5-[(2-methylpropan-2-yl)oxycarbothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1009 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10818 178.7
[M+Na]+ 366.09012 185.4
[M-H]- 342.09362 182.7
[M+NH4]+ 361.13472 194.0
[M+K]+ 382.06406 181.5
[M+H-H2O]+ 326.09816 173.7
[M+HCOO]- 388.09910 188.2
[M+CH3COO]- 402.11475 210.4
[M+Na-2H]- 364.07557 179.0
[M]+ 343.10035 185.6
[M]- 343.10145 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.