CID 360716

Nsc623052

Structural Information

Molecular Formula
C24H19N3O2S
SMILES
CC(C)C1=C2C(=CC=C1)SC(=N2)NC(=O)C(=O)C(C#N)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C24H19N3O2S/c1-14(2)16-10-6-12-20-21(16)26-24(30-20)27-23(29)22(28)19(13-25)18-11-5-8-15-7-3-4-9-17(15)18/h3-12,14,19H,1-2H3,(H,26,27,29)
InChIKey
XWHKGNANWURYLQ-UHFFFAOYSA-N
Compound name
3-cyano-3-naphthalen-1-yl-2-oxo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.1198 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12708 212.9
[M+Na]+ 436.10902 222.4
[M-H]- 412.11252 218.0
[M+NH4]+ 431.15362 223.8
[M+K]+ 452.08296 213.5
[M+H-H2O]+ 396.11706 198.1
[M+HCOO]- 458.11800 223.2
[M+CH3COO]- 472.13365 219.5
[M+Na-2H]- 434.09447 210.8
[M]+ 413.11925 211.3
[M]- 413.12035 211.3
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

No patent data available for this compound.