CID 3062405

3-((dimethylamino)methyl)naphtho(2,3-c)thiophen-1(3h)-one hydrochloride

Structural Information

Molecular Formula
C15H15NOS
SMILES
CN(C)CC1C2=CC3=CC=CC=C3C=C2C(=O)S1
InChI
InChI=1S/C15H15NOS/c1-16(2)9-14-12-7-10-5-3-4-6-11(10)8-13(12)15(17)18-14/h3-8,14H,9H2,1-2H3
InChIKey
BHKSZSOPBFZBTR-UHFFFAOYSA-N
Compound name
1-[(dimethylamino)methyl]-1H-benzo[f][2]benzothiol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.08743 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09471 156.3
[M+Na]+ 280.07665 165.5
[M-H]- 256.08015 163.4
[M+NH4]+ 275.12125 178.6
[M+K]+ 296.05059 161.6
[M+H-H2O]+ 240.08469 150.6
[M+HCOO]- 302.08563 174.7
[M+CH3COO]- 316.10128 169.6
[M+Na-2H]- 278.06210 159.2
[M]+ 257.08688 160.3
[M]- 257.08798 160.3
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.