CID 213310

26106-20-7

Structural Information

Molecular Formula
C16H23NO2S
SMILES
CC1(C2=CC=CC=C2C(S1)C(=O)OCCCN(C)C)C
InChI
InChI=1S/C16H23NO2S/c1-16(2)13-9-6-5-8-12(13)14(20-16)15(18)19-11-7-10-17(3)4/h5-6,8-9,14H,7,10-11H2,1-4H3
InChIKey
WBENJCLAFWSAPD-UHFFFAOYSA-N
Compound name
3-(dimethylamino)propyl 3,3-dimethyl-1H-2-benzothiophene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.14496 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15224 169.4
[M+Na]+ 316.13418 178.7
[M+NH4]+ 311.17878 179.3
[M+K]+ 332.10812 170.4
[M-H]- 292.13768 171.8
[M+Na-2H]- 314.11963 174.3
[M]+ 293.14441 171.9
[M]- 293.14551 171.9
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.