CID 9818212

2-thiophenepropanamine, n,n-dimethyl-gamma-(1-naphthalenyloxy)-, ethanedioate (1:1), (gammas)-

Structural Information

Molecular Formula
C19H21NOS
SMILES
CN(C)CC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C19H21NOS/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1
InChIKey
JFTURWWGPMTABQ-SFHVURJKSA-N
Compound name
(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2121
Patents

311.1344 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14168 174.2
[M+Na]+ 334.12362 181.4
[M-H]- 310.12712 183.3
[M+NH4]+ 329.16822 192.6
[M+K]+ 350.09756 177.3
[M+H-H2O]+ 294.13166 166.5
[M+HCOO]- 356.13260 194.6
[M+CH3COO]- 370.14825 186.2
[M+Na-2H]- 332.10907 176.2
[M]+ 311.13385 180.2
[M]- 311.13495 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe