CID 5889143

Nsc658253

Structural Information

Molecular Formula
C28H24ClN7O6S
SMILES
CC1=CC(=C(C=C1)NC(=O)/C(=N\NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])/CC(=O)C3=C(N=C(S3)NC4=CC=CC=C4Cl)C)C
InChI
InChI=1S/C28H24ClN7O6S/c1-15-8-10-20(16(2)12-15)31-27(38)23(34-33-22-11-9-18(35(39)40)13-24(22)36(41)42)14-25(37)26-17(3)30-28(43-26)32-21-7-5-4-6-19(21)29/h4-13,33H,14H2,1-3H3,(H,30,32)(H,31,38)/b34-23-
InChIKey
MHOTXJJSZSYHDV-XSVYLIDLSA-N
Compound name
(2Z)-4-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-N-(2,4-dimethylphenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.11975 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.12703 243.2
[M+Na]+ 644.10897 240.8
[M-H]- 620.11247 254.1
[M+NH4]+ 639.15357 242.2
[M+K]+ 660.08291 228.0
[M+H-H2O]+ 604.11701 239.9
[M+HCOO]- 666.11795 258.0
[M+CH3COO]- 680.13360 258.0
[M+Na-2H]- 642.09442 245.9
[M]+ 621.11920 242.9
[M]- 621.12030 242.9
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.