CID 3062379

3-((bis(1-methylethyl)amino)methyl)benzo(c)thiophen-1(3h)-one hydrochloride

Structural Information

Molecular Formula
C15H21NOS
SMILES
CC(C)N(CC1C2=CC=CC=C2C(=O)S1)C(C)C
InChI
InChI=1S/C15H21NOS/c1-10(2)16(11(3)4)9-14-12-7-5-6-8-13(12)15(17)18-14/h5-8,10-11,14H,9H2,1-4H3
InChIKey
ZNRHMHCSSPSAMJ-UHFFFAOYSA-N
Compound name
3-[[di(propan-2-yl)amino]methyl]-3H-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.1344 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.14168 162.9
[M+Na]+ 286.12362 169.1
[M-H]- 262.12712 168.6
[M+NH4]+ 281.16822 183.6
[M+K]+ 302.09756 166.9
[M+H-H2O]+ 246.13166 157.0
[M+HCOO]- 308.13260 179.2
[M+CH3COO]- 322.14825 204.3
[M+Na-2H]- 284.10907 161.0
[M]+ 263.13385 166.4
[M]- 263.13495 166.4
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.