CID 5871955

Nsc623751

Structural Information

Molecular Formula
C19H14Cl2N6O4
SMILES
C1/C(=N\NC(=O)NN)/C(C(=O)C(=O)N1C2=C(C=C(C=C2)Cl)Cl)C3=NC4=CC=CC=C4O3
InChI
InChI=1S/C19H14Cl2N6O4/c20-9-5-6-13(10(21)7-9)27-8-12(25-26-19(30)24-22)15(16(28)18(27)29)17-23-11-3-1-2-4-14(11)31-17/h1-7,15H,8,22H2,(H2,24,26,30)/b25-12+
InChIKey
RPYXWPCJIMBDSF-BRJLIKDPSA-N
Compound name
1-amino-3-[(Z)-[4-(1,3-benzoxazol-2-yl)-1-(2,4-dichlorophenyl)-5,6-dioxopiperidin-3-ylidene]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.04535 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.05263 208.1
[M+Na]+ 483.03457 217.5
[M-H]- 459.03807 217.9
[M+NH4]+ 478.07917 216.1
[M+K]+ 499.00851 212.1
[M+H-H2O]+ 443.04261 198.5
[M+HCOO]- 505.04355 221.5
[M+CH3COO]- 519.05920 216.8
[M+Na-2H]- 481.02002 209.2
[M]+ 460.04480 211.8
[M]- 460.04590 211.8
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.