CID 3080279

Benzeneethanamine, 2-(phenylsulfinyl)-n,n,alpha-trimethyl-, (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]+ 288.141676 167.0
[M+Na]+ 310.123618 172.3
[M-H]- 286.127124 174.7
[M+NH4]+ 305.168223 183.2
[M+K]+ 326.097558 169.0
[M+H-H2O]+ 270.131660 158.8
[M+HCOO]- 332.132601 184.9
[M+CH3COO]- 346.148251 207.1
[M+Na-2H]- 308.109066 167.3
[M]+ 287.13385142 169.7
[M]- 287.13494858 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.