CID 3004252

Nsc640547

Structural Information

Molecular Formula
C21H14Cl2N4O4S2
SMILES
CC1=C(SC(=N1)NC(=S)NC(=O)C2=CC(=C(C=C2)Cl)Cl)C(=O)C=CC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C21H14Cl2N4O4S2/c1-11-18(17(28)9-7-12-4-2-3-5-16(12)27(30)31)33-21(24-11)26-20(32)25-19(29)13-6-8-14(22)15(23)10-13/h2-10H,1H3,(H2,24,25,26,29,32)
InChIKey
FZXDABMURYKHCJ-UHFFFAOYSA-N
Compound name
3,4-dichloro-N-[[4-methyl-5-[3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.98334 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.99062 215.9
[M+Na]+ 542.97256 220.1
[M-H]- 518.97606 223.4
[M+NH4]+ 538.01716 222.4
[M+K]+ 558.94650 207.8
[M+H-H2O]+ 502.98060 213.6
[M+HCOO]- 564.98154 219.3
[M+CH3COO]- 578.99719 233.0
[M+Na-2H]- 540.95801 213.9
[M]+ 519.98279 218.7
[M]- 519.98389 218.7
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.