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]+ 268.10021 159.7
[M+Na]+ 290.08215 167.0
[M-H]- 266.08565 163.7
[M+NH4]+ 285.12675 176.9
[M+K]+ 306.05609 164.3
[M+H-H2O]+ 250.09019 153.1
[M+HCOO]- 312.09113 177.4
[M+CH3COO]- 326.10678 200.3
[M+Na-2H]- 288.06760 158.8
[M]+ 267.09238 165.0
[M]- 267.09348 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.