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]+ 352.147806 184.9
[M+Na]+ 374.129748 191.5
[M-H]- 350.133254 193.0
[M+NH4]+ 369.174353 199.6
[M+K]+ 390.103688 189.7
[M+H-H2O]+ 334.137790 178.1
[M+HCOO]- 396.138731 200.2
[M+CH3COO]- 410.154381 194.4
[M+Na-2H]- 372.115196 185.7
[M]+ 351.13998142 182.4
[M]- 351.14107858 182.4
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