CID 3062401

3-((dimethylamino)methyl)-6-hydroxybenzo(c)thiophen-1(3h)-one hydrochloride

Structural Information

Molecular Formula
C11H13NO2S
SMILES
CN(C)CC1C2=C(C=C(C=C2)O)C(=O)S1
InChI
InChI=1S/C11H13NO2S/c1-12(2)6-10-8-4-3-7(13)5-9(8)11(14)15-10/h3-5,10,13H,6H2,1-2H3
InChIKey
RFUXRRGRONDQGA-UHFFFAOYSA-N
Compound name
3-[(dimethylamino)methyl]-6-hydroxy-3H-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.0667 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07398 147.0
[M+Na]+ 246.05592 155.8
[M-H]- 222.05942 152.1
[M+NH4]+ 241.10052 168.9
[M+K]+ 262.02986 153.1
[M+H-H2O]+ 206.06396 141.9
[M+HCOO]- 268.06490 165.4
[M+CH3COO]- 282.08055 191.2
[M+Na-2H]- 244.04137 148.4
[M]+ 223.06615 150.2
[M]- 223.06725 150.2
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.