CID 5388078

Nsc631519

Structural Information

Molecular Formula
C19H11Cl2N5O3S2
SMILES
C1=CC=C2C(=C1)N=C(S2)C3/C(=N/NC(=S)N)/C(=O)N(C(=O)C3=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C19H11Cl2N5O3S2/c20-8-5-6-11(9(21)7-8)26-17(28)14(24-25-19(22)30)13(15(27)18(26)29)16-23-10-3-1-2-4-12(10)31-16/h1-7,13H,(H3,22,25,30)/b24-14-
InChIKey
MIHIQMDEYPMKMM-OYKKKHCWSA-N
Compound name
[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(2,4-dichlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.96805 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.97533 209.6
[M+Na]+ 513.95727 220.5
[M-H]- 489.96077 218.6
[M+NH4]+ 509.00187 219.2
[M+K]+ 529.93121 211.6
[M+H-H2O]+ 473.96531 203.4
[M+HCOO]- 535.96625 213.1
[M+CH3COO]- 549.98190 217.8
[M+Na-2H]- 511.94272 207.7
[M]+ 490.96750 214.8
[M]- 490.96860 214.8
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.