CID 1041214

400864-35-9

Structural Information

Molecular Formula
C21H17N3OS
SMILES
C1CC2=CC3=C(N=C2C1)SC(=C3N)C(=O)NC4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C21H17N3OS/c22-18-16-11-14-6-3-7-17(14)24-21(16)26-19(18)20(25)23-15-9-8-12-4-1-2-5-13(12)10-15/h1-2,4-5,8-11H,3,6-7,22H2,(H,23,25)
InChIKey
AETYORHBMXCCIB-UHFFFAOYSA-N
Compound name
6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

359.10922 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11650 179.6
[M+Na]+ 382.09844 189.5
[M-H]- 358.10194 188.5
[M+NH4]+ 377.14304 197.8
[M+K]+ 398.07238 182.7
[M+H-H2O]+ 342.10648 173.2
[M+HCOO]- 404.10742 197.4
[M+CH3COO]- 418.12307 190.9
[M+Na-2H]- 380.08389 182.2
[M]+ 359.10867 182.3
[M]- 359.10977 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe