CID 368955

Nsc640360

Structural Information

Molecular Formula
C22H21N3O3S
SMILES
CCC1=CC=CC=C1NC(=O)C(=O)CC(=O)C2=C(N=C(S2)NC3=CC=CC=C3)C
InChI
InChI=1S/C22H21N3O3S/c1-3-15-9-7-8-12-17(15)25-21(28)19(27)13-18(26)20-14(2)23-22(29-20)24-16-10-5-4-6-11-16/h4-12H,3,13H2,1-2H3,(H,23,24)(H,25,28)
InChIKey
WAQXUMXDRYGYNF-UHFFFAOYSA-N
Compound name
4-(2-anilino-4-methyl-1,3-thiazol-5-yl)-N-(2-ethylphenyl)-2,4-dioxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.13037 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13765 197.9
[M+Na]+ 430.11959 202.8
[M-H]- 406.12309 206.5
[M+NH4]+ 425.16419 208.3
[M+K]+ 446.09353 197.5
[M+H-H2O]+ 390.12763 188.4
[M+HCOO]- 452.12857 215.5
[M+CH3COO]- 466.14422 227.1
[M+Na-2H]- 428.10504 195.4
[M]+ 407.12982 200.8
[M]- 407.13092 200.8
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.