CID 3080277

Benzeneethanamine, n,alpha-dimethyl-2-(phenylsulfinyl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C16H19NOS
SMILES
CC(CC1=CC=CC=C1S(=O)C2=CC=CC=C2)NC
InChI
InChI=1S/C16H19NOS/c1-13(17-2)12-14-8-6-7-11-16(14)19(18)15-9-4-3-5-10-15/h3-11,13,17H,12H2,1-2H3
InChIKey
MVVJBVUAMOKNSD-UHFFFAOYSA-N
Compound name
1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.11874 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12602 162.3
[M+Na]+ 296.10796 168.0
[M-H]- 272.11146 168.7
[M+NH4]+ 291.15256 178.5
[M+K]+ 312.08190 163.5
[M+H-H2O]+ 256.11600 154.6
[M+HCOO]- 318.11694 180.2
[M+CH3COO]- 332.13259 200.7
[M+Na-2H]- 294.09341 163.9
[M]+ 273.11819 163.5
[M]- 273.11929 163.5
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

patents stripe