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 175.6
[M+Na]+ 334.18112 181.2
[M-H]- 310.18462 178.0
[M+NH4]+ 329.22572 191.0
[M+K]+ 350.15506 176.8
[M+H-H2O]+ 294.18916 168.0
[M+HCOO]- 356.19010 192.8
[M+CH3COO]- 370.20575 210.8
[M+Na-2H]- 332.16657 173.8
[M]+ 311.19135 182.7
[M]- 311.19245 182.7
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

patents stripe