CID 46962280

1287491-91-1

Structural Information

Molecular Formula
C21H24N2O2S
SMILES
CC(=O)N1CCC2=C(C1C3=CC=CC=C3NC(=O)C4CCCC4)C=CS2
InChI
InChI=1S/C21H24N2O2S/c1-14(24)23-12-10-19-17(11-13-26-19)20(23)16-8-4-5-9-18(16)22-21(25)15-6-2-3-7-15/h4-5,8-9,11,13,15,20H,2-3,6-7,10,12H2,1H3,(H,22,25)
InChIKey
LCCXZGQNFJXWMT-UHFFFAOYSA-N
Compound name
N-[2-(5-acetyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-4-yl)phenyl]cyclopentanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.15585 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16313 189.2
[M+Na]+ 391.14507 193.6
[M-H]- 367.14857 198.1
[M+NH4]+ 386.18967 204.7
[M+K]+ 407.11901 188.8
[M+H-H2O]+ 351.15311 182.0
[M+HCOO]- 413.15405 202.1
[M+CH3COO]- 427.16970 198.3
[M+Na-2H]- 389.13052 184.0
[M]+ 368.15530 187.1
[M]- 368.15640 187.1
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.