PubChemLite - Nsc642003 (C18H18Cl2N4O6)

Structural Information

Molecular Formula

SMILES

CC(=CC(=O)C(/C(=N/NC(=O)N)/C(=O)OC)C(=O)C(=O)NC1=CC(=C(C=C1)Cl)Cl)C

InChI

InChI=1S/C18H18Cl2N4O6/c1-8(2)6-12(25)13(14(17(28)30-3)23-24-18(21)29)15(26)16(27)22-9-4-5-10(19)11(20)7-9/h4-7,13H,1-3H3,(H,22,27)(H3,21,24,29)/b23-14-

InChIKey

NSCVUUWGVANSJI-UCQKPKSFSA-N

Compound name

methyl (2Z)-2-(carbamoylhydrazinylidene)-3-[2-(3,4-dichloroanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate

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]+	457.06761	200.5
[M+Na]+	479.04955	203.9
[M-H]-	455.05305	204.5
[M+NH4]+	474.09415	209.4
[M+K]+	495.02349	201.9
[M+H-H2O]+	439.05759	195.2
[M+HCOO]-	501.05853	213.2
[M+CH3COO]-	515.07418	241.5
[M+Na-2H]-	477.03500	194.1
[M]+	456.05978	204.9
[M]-	456.06088	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.06761

200.5

[M+Na]+

479.04955

203.9

[M-H]-

455.05305

204.5

[M+NH4]+

474.09415

209.4

[M+K]+

495.02349

201.9

[M+H-H2O]+

439.05759

195.2

[M+HCOO]-

501.05853

213.2

[M+CH3COO]-

515.07418

241.5

[M+Na-2H]-

477.03500

194.1

[M]+

456.05978

204.9

[M]-

456.06088

204.9

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

Nsc642003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe