CID 3075997

2-(4-(heptylthio)-2,5-dimethoxyphenyl)ethylamine maleate

Structural Information

Molecular Formula
C17H29NO2S
SMILES
CCCCCCCSC1=C(C=C(C(=C1)OC)CCN)OC
InChI
InChI=1S/C17H29NO2S/c1-4-5-6-7-8-11-21-17-13-15(19-2)14(9-10-18)12-16(17)20-3/h12-13H,4-11,18H2,1-3H3
InChIKey
REBXQPVZSBYZLJ-UHFFFAOYSA-N
Compound name
2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1919 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19918 176.5
[M+Na]+ 334.18112 186.8
[M+NH4]+ 329.22572 183.9
[M+K]+ 350.15506 177.1
[M-H]- 310.18462 179.0
[M+Na-2H]- 332.16657 180.1
[M]+ 311.19135 179.1
[M]- 311.19245 179.1
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.