CID 1023421

3-amino-n-(3-methylphenyl)-6,7,8,9-tetrahydro-5h-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

Structural Information

Molecular Formula
C20H21N3OS
SMILES
CC1=CC(=CC=C1)NC(=O)C2=C(C3=C(S2)N=C4CCCCCC4=C3)N
InChI
InChI=1S/C20H21N3OS/c1-12-6-5-8-14(10-12)22-19(24)18-17(21)15-11-13-7-3-2-4-9-16(13)23-20(15)25-18/h5-6,8,10-11H,2-4,7,9,21H2,1H3,(H,22,24)
InChIKey
PMGJZNOLBOEOKH-UHFFFAOYSA-N
Compound name
6-amino-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

351.14053 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.14781 182.7
[M+Na]+ 374.12975 193.2
[M+NH4]+ 369.17435 190.8
[M+K]+ 390.10369 186.6
[M-H]- 350.13325 187.9
[M+Na-2H]- 372.11520 188.5
[M]+ 351.13998 186.1
[M]- 351.14108 186.1
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

patents stripe