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]+ 264.141676 162.2
[M+Na]+ 286.123618 169.0
[M-H]- 262.127124 167.7
[M+NH4]+ 281.168223 183.1
[M+K]+ 302.097558 165.8
[M+H-H2O]+ 246.131660 155.9
[M+HCOO]- 308.132601 180.6
[M+CH3COO]- 322.148251 202.5
[M+Na-2H]- 284.109066 162.4
[M]+ 263.13385142 166.8
[M]- 263.13494858 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.