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 176.1
[M-H]- 292.13768 174.9
[M+NH4]+ 311.17878 190.9
[M+K]+ 332.10812 173.9
[M+H-H2O]+ 276.14222 163.8
[M+HCOO]- 338.14316 186.6
[M+CH3COO]- 352.15881 207.2
[M+Na-2H]- 314.11963 169.7
[M]+ 293.14441 175.5
[M]- 293.14551 175.5
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.