CID 1277980

617694-07-2

Structural Information

Molecular Formula
C25H23N3O3S
SMILES
CC1=C(OC2=CC=CC=C12)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCC5=CN=CC=C5
InChI
InChI=1S/C25H23N3O3S/c1-15-17-8-2-4-10-19(17)31-22(15)24(30)28-25-21(18-9-3-5-11-20(18)32-25)23(29)27-14-16-7-6-12-26-13-16/h2,4,6-8,10,12-13H,3,5,9,11,14H2,1H3,(H,27,29)(H,28,30)
InChIKey
MTVZBGNIUOCXED-UHFFFAOYSA-N
Compound name
3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.14603 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.15331 203.9
[M+Na]+ 468.13525 210.6
[M-H]- 444.13875 215.4
[M+NH4]+ 463.17985 215.8
[M+K]+ 484.10919 206.0
[M+H-H2O]+ 428.14329 196.6
[M+HCOO]- 490.14423 219.8
[M+CH3COO]- 504.15988 213.2
[M+Na-2H]- 466.12070 203.6
[M]+ 445.14548 207.9
[M]- 445.14658 207.9
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.