CID 5908554

Nsc623044

Structural Information

Molecular Formula
C19H12Cl2N6O4S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3/C(=N/NC(=O)NN)/C(=O)N(C(=O)C3=O)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C19H12Cl2N6O4S/c20-9-6-5-8(7-10(9)21)27-17(29)14(25-26-19(31)24-22)13(15(28)18(27)30)16-23-11-3-1-2-4-12(11)32-16/h1-7,13H,22H2,(H2,24,26,31)/b25-14-
InChIKey
LWWAKAUAXQMXTJ-QFEZKATASA-N
Compound name
1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.00177 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.00905 210.7
[M+Na]+ 512.99099 220.7
[M-H]- 488.99449 220.2
[M+NH4]+ 508.03559 219.6
[M+K]+ 528.96493 213.7
[M+H-H2O]+ 472.99903 203.0
[M+HCOO]- 534.99997 220.5
[M+CH3COO]- 549.01562 219.2
[M+Na-2H]- 510.97644 210.3
[M]+ 490.00122 215.8
[M]- 490.00232 215.8
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.