CID 1716365

N,n-dimethyl-2-(4-(heptylthio)-2,5-dihydroxyphenyl)ethylamine maleate

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]+ 340.23048 184.6
[M+Na]+ 362.21242 189.5
[M-H]- 338.21592 188.7
[M+NH4]+ 357.25702 199.8
[M+K]+ 378.18636 186.5
[M+H-H2O]+ 322.22046 176.5
[M+HCOO]- 384.22140 202.3
[M+CH3COO]- 398.23705 220.7
[M+Na-2H]- 360.19787 182.2
[M]+ 339.22265 194.7
[M]- 339.22375 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.