CID 16727552

Chembl227603

Structural Information

Molecular Formula
C25H25N3OS
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)N/N=C/C6=CC=CS6
InChI
InChI=1S/C25H25N3OS/c29-24(28-26-15-19-4-3-7-30-19)23-11-21(20-5-1-2-6-22(20)27-23)25-12-16-8-17(13-25)10-18(9-16)14-25/h1-7,11,15-18H,8-10,12-14H2,(H,28,29)/b26-15+
InChIKey
DSNMAJSGWLLANW-CVKSISIWSA-N
Compound name
4-(1-adamantyl)-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.17184 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.17912 180.2
[M+Na]+ 438.16106 182.0
[M-H]- 414.16456 181.4
[M+NH4]+ 433.20566 198.6
[M+K]+ 454.13500 176.6
[M+H-H2O]+ 398.16910 170.2
[M+HCOO]- 460.17004 185.3
[M+CH3COO]- 474.18569 186.6
[M+Na-2H]- 436.14651 190.0
[M]+ 415.17129 183.9
[M]- 415.17239 183.9
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

No patent data available for this compound.