CID 55314

85179-98-2

Structural Information

Molecular Formula
C15H19NO2S
SMILES
CC(C)(COC(=O)C1=CSC2=CC=CC=C21)N(C)C
InChI
InChI=1S/C15H19NO2S/c1-15(2,16(3)4)10-18-14(17)12-9-19-13-8-6-5-7-11(12)13/h5-9H,10H2,1-4H3
InChIKey
RVMDIBPMJFTFLW-UHFFFAOYSA-N
Compound name
[2-(dimethylamino)-2-methylpropyl] 1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.11365 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12093 165.8
[M+Na]+ 300.10287 173.7
[M-H]- 276.10637 172.2
[M+NH4]+ 295.14747 186.0
[M+K]+ 316.07681 171.6
[M+H-H2O]+ 260.11091 159.8
[M+HCOO]- 322.11185 184.8
[M+CH3COO]- 336.12750 203.3
[M+Na-2H]- 298.08832 168.4
[M]+ 277.11310 173.2
[M]- 277.11420 173.2
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.