CID 376613

Nsc657644

Structural Information

Molecular Formula
C24H25N3O3S
SMILES
CC1=C(C(=CC=C1)C)NC2=NC(=C(S2)C(=O)CC(=O)C(=O)NC3=C(C=CC=C3C)C)C
InChI
InChI=1S/C24H25N3O3S/c1-13-8-6-9-14(2)20(13)26-23(30)19(29)12-18(28)22-17(5)25-24(31-22)27-21-15(3)10-7-11-16(21)4/h6-11H,12H2,1-5H3,(H,25,27)(H,26,30)
InChIKey
OLFHKUPTVNGLGB-UHFFFAOYSA-N
Compound name
4-[2-(2,6-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]-N-(2,6-dimethylphenyl)-2,4-dioxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.16165 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.16893 206.7
[M+Na]+ 458.15087 213.2
[M-H]- 434.15437 216.0
[M+NH4]+ 453.19547 216.8
[M+K]+ 474.12481 207.6
[M+H-H2O]+ 418.15891 197.6
[M+HCOO]- 480.15985 223.4
[M+CH3COO]- 494.17550 236.8
[M+Na-2H]- 456.13632 201.3
[M]+ 435.16110 211.6
[M]- 435.16220 211.6
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.