CID 75482

2410-09-5

Structural Information

Molecular Formula
C13H17NO3S
SMILES
CC1=CC(=CC(=C1SC)C)OC(=O)NCC(=O)C
InChI
InChI=1S/C13H17NO3S/c1-8-5-11(6-9(2)12(8)18-4)17-13(16)14-7-10(3)15/h5-6H,7H2,1-4H3,(H,14,16)
InChIKey
CCJQRCGJRGCHNT-UHFFFAOYSA-N
Compound name
(3,5-dimethyl-4-methylsulfanylphenyl) N-(2-oxopropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.09293 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.100206 159.7
[M+Na]+ 290.082148 167.0
[M-H]- 266.085654 163.7
[M+NH4]+ 285.126753 176.9
[M+K]+ 306.056088 164.3
[M+H-H2O]+ 250.090190 153.1
[M+HCOO]- 312.091131 177.4
[M+CH3COO]- 326.106781 200.3
[M+Na-2H]- 288.067596 158.8
[M]+ 267.09238142 165.0
[M]- 267.09347858 165.0
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.