CID 199727

2-methyl-3-(methylphenethylamino)-1,1-di-2-thienyl-1-propanol oxalate

Structural Information

Molecular Formula
C21H25NOS2
SMILES
CC(CN(C)CCC1=CC=CC=C1)C(C2=CC=CS2)(C3=CC=CS3)O
InChI
InChI=1S/C21H25NOS2/c1-17(16-22(2)13-12-18-8-4-3-5-9-18)21(23,19-10-6-14-24-19)20-11-7-15-25-20/h3-11,14-15,17,23H,12-13,16H2,1-2H3
InChIKey
QMKZEOSRIFDOIO-UHFFFAOYSA-N
Compound name
2-methyl-3-[methyl(2-phenylethyl)amino]-1,1-dithiophen-2-ylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.13776 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.14504 191.5
[M+Na]+ 394.12698 197.7
[M-H]- 370.13048 201.4
[M+NH4]+ 389.17158 207.7
[M+K]+ 410.10092 192.5
[M+H-H2O]+ 354.13502 184.9
[M+HCOO]- 416.13596 205.6
[M+CH3COO]- 430.15161 215.0
[M+Na-2H]- 392.11243 189.3
[M]+ 371.13721 196.5
[M]- 371.13831 196.5
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.