PubChemLite - Nsc700458 (C19H20N6O4)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C12C3(C2(C(=NC3(OC)OC)N)C(=N)OC)C#N)C4=CC=CC=C4

InChI

InChI=1S/C19H20N6O4/c1-11-17(15(26)25(24-11)12-8-6-5-7-9-12)16(10-20)18(17,14(22)27-2)13(21)23-19(16,28-3)29-4/h5-9,22H,1-4H3,(H2,21,23)

InChIKey

YEPKROLUGXJIOG-UHFFFAOYSA-N

Compound name

methyl 2-amino-5-cyano-4,4-dimethoxy-3'-methyl-5'-oxo-1'-phenylspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-pyrazole]-1-carboximidate

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]+	397.16188	188.3
[M+Na]+	419.14382	206.6
[M-H]-	395.14732	195.4
[M+NH4]+	414.18842	202.5
[M+K]+	435.11776	196.8
[M+H-H2O]+	379.15186	180.0
[M+HCOO]-	441.15280	204.9
[M+CH3COO]-	455.16845	232.8
[M+Na-2H]-	417.12927	193.4
[M]+	396.15405	192.6
[M]-	396.15515	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16188

188.3

[M+Na]+

419.14382

206.6

[M-H]-

395.14732

195.4

[M+NH4]+

414.18842

202.5

[M+K]+

435.11776

196.8

[M+H-H2O]+

379.15186

180.0

[M+HCOO]-

441.15280

204.9

[M+CH3COO]-

455.16845

232.8

[M+Na-2H]-

417.12927

193.4

[M]+

396.15405

192.6

[M]-

396.15515

192.6

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

Nsc700458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe