CID 48692

Ro 2-1837

Structural Information

Molecular Formula
C12H19N2OS
SMILES
CN(C)C(=O)SC1=CC=CC(=C1)[N+](C)(C)C
InChI
InChI=1S/C12H19N2OS/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
InChIKey
KCXHGBUIZCZUJE-UHFFFAOYSA-N
Compound name
[3-(dimethylcarbamoylsulfanyl)phenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.12181 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12909 150.1
[M+Na]+ 262.11103 156.3
[M-H]- 238.11453 156.8
[M+NH4]+ 257.15563 169.2
[M+K]+ 278.08497 149.9
[M+H-H2O]+ 222.11907 146.1
[M+HCOO]- 284.12001 169.6
[M+CH3COO]- 298.13566 195.1
[M+Na-2H]- 260.09648 155.5
[M]+ 239.12126 152.6
[M]- 239.12236 152.6
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.