CID 3062388

3-((dipropylamino)methyl)benzo(c)thiophen-1(3h)-one ethanedioate (1:1)

Structural Information

Molecular Formula
C15H21NOS
SMILES
CCCN(CCC)CC1C2=CC=CC=C2C(=O)S1
InChI
InChI=1S/C15H21NOS/c1-3-9-16(10-4-2)11-14-12-7-5-6-8-13(12)15(17)18-14/h5-8,14H,3-4,9-11H2,1-2H3
InChIKey
OUHCIZPTWADHRX-UHFFFAOYSA-N
Compound name
3-[(dipropylamino)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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.14168 162.2
[M+Na]+ 286.12362 169.0
[M-H]- 262.12712 167.7
[M+NH4]+ 281.16822 183.1
[M+K]+ 302.09756 165.8
[M+H-H2O]+ 246.13166 155.9
[M+HCOO]- 308.13260 180.6
[M+CH3COO]- 322.14825 202.5
[M+Na-2H]- 284.10907 162.4
[M]+ 263.13385 166.8
[M]- 263.13495 166.8
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.