CID 3040433

Brn 2297048

Structural Information

Molecular Formula
C13H18N2O3S
SMILES
CNC(=O)OC1=CC=CC=C1SCCC(=O)N(C)C
InChI
InChI=1S/C13H18N2O3S/c1-14-13(17)18-10-6-4-5-7-11(10)19-9-8-12(16)15(2)3/h4-7H,8-9H2,1-3H3,(H,14,17)
InChIKey
NXNNAWYVHWJGNE-UHFFFAOYSA-N
Compound name
[2-[3-(dimethylamino)-3-oxopropyl]sulfanylphenyl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.10382 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11110 165.5
[M+Na]+ 305.09304 170.4
[M-H]- 281.09654 170.1
[M+NH4]+ 300.13764 181.8
[M+K]+ 321.06698 169.0
[M+H-H2O]+ 265.10108 157.8
[M+HCOO]- 327.10202 184.7
[M+CH3COO]- 341.11767 205.6
[M+Na-2H]- 303.07849 165.8
[M]+ 282.10327 170.4
[M]- 282.10437 170.4
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.