CID 1716363

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

Structural Information

Molecular Formula
C18H31NO2S
SMILES
CCCCCCCSC1=C(C=C(C(=C1)OC)CCNC)OC
InChI
InChI=1S/C18H31NO2S/c1-5-6-7-8-9-12-22-18-14-16(20-3)15(10-11-19-2)13-17(18)21-4/h13-14,19H,5-12H2,1-4H3
InChIKey
QHYGSNAGFBDJNF-UHFFFAOYSA-N
Compound name
2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.20755 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.21483 179.5
[M+Na]+ 348.19677 184.7
[M-H]- 324.20027 182.3
[M+NH4]+ 343.24137 194.7
[M+K]+ 364.17071 180.4
[M+H-H2O]+ 308.20481 171.7
[M+HCOO]- 370.20575 197.1
[M+CH3COO]- 384.22140 214.4
[M+Na-2H]- 346.18222 178.3
[M]+ 325.20700 188.0
[M]- 325.20810 188.0
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