CID 135488945

Nsc640335

Structural Information

Molecular Formula
C26H18Cl2N6O6S
SMILES
CC1=C(SC(=N1)NC2=CC(=C(C=C2)Cl)Cl)/C(=N/NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])/C=C/C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C26H18Cl2N6O6S/c1-14-25(41-26(29-14)30-16-4-6-18(27)19(28)11-16)21(7-2-15-3-9-23-24(10-15)40-13-39-23)32-31-20-8-5-17(33(35)36)12-22(20)34(37)38/h2-12,31H,13H2,1H3,(H,29,30)/b7-2+,32-21+
InChIKey
XMVYWVBUSJUSOT-BPWRLLBASA-N
Compound name
5-[(E)-C-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,4-dinitroanilino)carbonimidoyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.0386 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.04588 248.7
[M+Na]+ 635.02782 248.6
[M-H]- 611.03132 261.2
[M+NH4]+ 630.07242 249.3
[M+K]+ 651.00176 237.3
[M+H-H2O]+ 595.03586 247.9
[M+HCOO]- 657.03680 257.5
[M+CH3COO]- 671.05245 250.3
[M+Na-2H]- 633.01327 251.5
[M]+ 612.03805 251.5
[M]- 612.03915 251.5
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.