CID 1716365

Benzeneethanamine, 2,5-dimethoxy-n,n-dimethyl-4-(heptylthio)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C19H33NO2S
SMILES
CCCCCCCSC1=C(C=C(C(=C1)OC)CCN(C)C)OC
InChI
InChI=1S/C19H33NO2S/c1-6-7-8-9-10-13-23-19-15-17(21-4)16(11-12-20(2)3)14-18(19)22-5/h14-15H,6-13H2,1-5H3
InChIKey
UUPAPYGETUCQQY-UHFFFAOYSA-N
Compound name
2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.2232 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.230476 184.6
[M+Na]+ 362.212418 189.5
[M-H]- 338.215924 188.7
[M+NH4]+ 357.257023 199.8
[M+K]+ 378.186358 186.5
[M+H-H2O]+ 322.220460 176.5
[M+HCOO]- 384.221401 202.3
[M+CH3COO]- 398.237051 220.7
[M+Na-2H]- 360.197866 182.2
[M]+ 339.22265142 194.7
[M]- 339.22374858 194.7
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.