CID 3080279

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

Structural Information

Molecular Formula
C17H21NOS
SMILES
CC(CC1=CC=CC=C1S(=O)C2=CC=CC=C2)N(C)C
InChI
InChI=1S/C17H21NOS/c1-14(18(2)3)13-15-9-7-8-12-17(15)20(19)16-10-5-4-6-11-16/h4-12,14H,13H2,1-3H3
InChIKey
FIQXYWPZJOQLQV-UHFFFAOYSA-N
Compound name
1-[2-(benzenesulfinyl)phenyl]-N,N-dimethylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.1344 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14168 167.0
[M+Na]+ 310.12362 172.3
[M-H]- 286.12712 174.7
[M+NH4]+ 305.16822 183.2
[M+K]+ 326.09756 169.0
[M+H-H2O]+ 270.13166 158.8
[M+HCOO]- 332.13260 184.9
[M+CH3COO]- 346.14825 207.1
[M+Na-2H]- 308.10907 167.3
[M]+ 287.13385 169.7
[M]- 287.13495 169.7
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.