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]+ 298.110776 168.9
[M+Na]+ 320.092718 173.8
[M-H]- 296.096224 173.5
[M+NH4]+ 315.137323 184.8
[M+K]+ 336.066658 173.4
[M+H-H2O]+ 280.100760 161.5
[M+HCOO]- 342.101701 186.1
[M+CH3COO]- 356.117351 206.5
[M+Na-2H]- 318.078166 167.3
[M]+ 297.10295142 175.9
[M]- 297.10404858 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.