CID 1023419

3-amino-n-(4-methylphenyl)-6,7,8,9-tetrahydro-5h-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

Structural Information

Molecular Formula
C20H21N3OS
SMILES
CC1=CC=C(C=C1)NC(=O)C2=C(C3=C(S2)N=C4CCCCCC4=C3)N
InChI
InChI=1S/C20H21N3OS/c1-12-7-9-14(10-8-12)22-19(24)18-17(21)15-11-13-5-3-2-4-6-16(13)23-20(15)25-18/h7-11H,2-6,21H2,1H3,(H,22,24)
InChIKey
DTGKEIXVLIUTNO-UHFFFAOYSA-N
Compound name
6-amino-N-(4-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 184.9
[M+Na]+ 374.12975 191.5
[M-H]- 350.13325 193.0
[M+NH4]+ 369.17435 199.6
[M+K]+ 390.10369 189.7
[M+H-H2O]+ 334.13779 178.1
[M+HCOO]- 396.13873 200.2
[M+CH3COO]- 410.15438 194.4
[M+Na-2H]- 372.11520 185.7
[M]+ 351.13998 182.4
[M]- 351.14108 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