CID 3039535

2-(2-methylthioethylamino)-2',6'-propionoxylidide hydrochloride

Structural Information

Molecular Formula
C14H22N2OS
SMILES
CC1=C(C(=CC=C1)C)NC(=O)C(C)NCCSC
InChI
InChI=1S/C14H22N2OS/c1-10-6-5-7-11(2)13(10)16-14(17)12(3)15-8-9-18-4/h5-7,12,15H,8-9H2,1-4H3,(H,16,17)
InChIKey
LSAGTZQGBJAFSJ-UHFFFAOYSA-N
Compound name
N-(2,6-dimethylphenyl)-2-(2-methylsulfanylethylamino)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1453 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15258 163.2
[M+Na]+ 289.13452 168.3
[M-H]- 265.13802 166.5
[M+NH4]+ 284.17912 180.0
[M+K]+ 305.10846 164.8
[M+H-H2O]+ 249.14256 156.0
[M+HCOO]- 311.14350 180.9
[M+CH3COO]- 325.15915 204.4
[M+Na-2H]- 287.11997 162.7
[M]+ 266.14475 165.6
[M]- 266.14585 165.6
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.