CID 371970

Nsc646786

Structural Information

Molecular Formula
C27H21N3O2S
SMILES
CC1=CC(=C(C=C1)NC(=O)C(=O)C(C#N)C2=NC(=CS2)C3=CC=C(C=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C27H21N3O2S/c1-17-8-13-23(18(2)14-17)29-26(32)25(31)22(15-28)27-30-24(16-33-27)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-14,16,22H,1-2H3,(H,29,32)
InChIKey
FNHZXNAMZYZLPH-UHFFFAOYSA-N
Compound name
3-cyano-N-(2,4-dimethylphenyl)-2-oxo-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.13544 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.14272 223.1
[M+Na]+ 474.12466 231.7
[M-H]- 450.12816 231.7
[M+NH4]+ 469.16926 230.4
[M+K]+ 490.09860 222.4
[M+H-H2O]+ 434.13270 206.3
[M+HCOO]- 496.13364 235.0
[M+CH3COO]- 510.14929 229.1
[M+Na-2H]- 472.11011 217.7
[M]+ 451.13489 219.4
[M]- 451.13599 219.4
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

No patent data available for this compound.