CID 28849

Upjohn u-22023

Structural Information

Molecular Formula
C14H19NO4S
SMILES
CC(C)OC1=CC=CC=C1OC(=O)N(C)C(=O)CSC
InChI
InChI=1S/C14H19NO4S/c1-10(2)18-11-7-5-6-8-12(11)19-14(17)15(3)13(16)9-20-4/h5-8,10H,9H2,1-4H3
InChIKey
LALUBJKCIPVVIA-UHFFFAOYSA-N
Compound name
(2-propan-2-yloxyphenyl) N-methyl-N-(2-methylsulfanylacetyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1035 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11078 168.9
[M+Na]+ 320.09272 173.8
[M-H]- 296.09622 173.5
[M+NH4]+ 315.13732 184.8
[M+K]+ 336.06666 173.4
[M+H-H2O]+ 280.10076 161.5
[M+HCOO]- 342.10170 186.1
[M+CH3COO]- 356.11735 206.5
[M+Na-2H]- 318.07817 167.3
[M]+ 297.10295 175.9
[M]- 297.10405 175.9
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.