CID 3062409

3-((dimethylamino)methyl)-3-methylbenzo(c)thiophen-1(3h)-one hydrochloride

Structural Information

Molecular Formula
C12H15NOS
SMILES
CC1(C2=CC=CC=C2C(=O)S1)CN(C)C
InChI
InChI=1S/C12H15NOS/c1-12(8-13(2)3)10-7-5-4-6-9(10)11(14)15-12/h4-7H,8H2,1-3H3
InChIKey
HYKYLDVTWHAGKW-UHFFFAOYSA-N
Compound name
3-[(dimethylamino)methyl]-3-methyl-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.08743 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09471 147.2
[M+Na]+ 244.07665 156.3
[M-H]- 220.08015 153.6
[M+NH4]+ 239.12125 171.9
[M+K]+ 260.05059 153.9
[M+H-H2O]+ 204.08469 142.4
[M+HCOO]- 266.08563 166.7
[M+CH3COO]- 280.10128 193.1
[M+Na-2H]- 242.06210 150.5
[M]+ 221.08688 151.2
[M]- 221.08798 151.2
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.