PubChemLite - Nsc623767 (C19H12Cl2N6O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(O2)C3/C(=N/NC(=O)NN)/C(=O)N(C(=O)C3=O)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C19H12Cl2N6O5/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

ONBAUDJTSFOGPV-QFEZKATASA-N

Compound name

1-amino-3-[(Z)-[4-(1,3-benzoxazol-2-yl)-1-(3,4-dichlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	475.03191	210.6
[M+Na]+	497.01385	220.8
[M-H]-	473.01735	221.0
[M+NH4]+	492.05845	218.1
[M+K]+	512.98779	215.8
[M+H-H2O]+	457.02189	201.3
[M+HCOO]-	519.02283	224.4
[M+CH3COO]-	533.03848	243.5
[M+Na-2H]-	494.99930	211.3
[M]+	474.02408	215.4
[M]-	474.02518	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.03191

210.6

[M+Na]+

497.01385

220.8

[M-H]-

473.01735

221.0

[M+NH4]+

492.05845

218.1

[M+K]+

512.98779

215.8

[M+H-H2O]+

457.02189

201.3

[M+HCOO]-

519.02283

224.4

[M+CH3COO]-

533.03848

243.5

[M+Na-2H]-

494.99930

211.3

[M]+

474.02408

215.4

[M]-

474.02518

215.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc623767

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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