PubChemLite - 311315-51-2 (C25H22N4O5)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)[N+](=O)[O-])N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)C1)C

InChI

InChI=1S/C25H22N4O5/c1-25(2)10-18-23(19(30)11-25)22(14-3-8-20-21(9-14)34-13-33-20)17(12-26)24(27)28(18)15-4-6-16(7-5-15)29(31)32/h3-9,22H,10-11,13,27H2,1-2H3

InChIKey

MMTWVNPMLKKPPB-UHFFFAOYSA-N

Compound name

2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	459.16631	216.9
[M+Na]+	481.14825	226.0
[M-H]-	457.15175	224.5
[M+NH4]+	476.19285	223.8
[M+K]+	497.12219	214.3
[M+H-H2O]+	441.15629	204.4
[M+HCOO]-	503.15723	227.8
[M+CH3COO]-	517.17288	239.8
[M+Na-2H]-	479.13370	217.9
[M]+	458.15848	209.7
[M]-	458.15958	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.16631

216.9

[M+Na]+

481.14825

226.0

[M-H]-

457.15175

224.5

[M+NH4]+

476.19285

223.8

[M+K]+

497.12219

214.3

[M+H-H2O]+

441.15629

204.4

[M+HCOO]-

503.15723

227.8

[M+CH3COO]-

517.17288

239.8

[M+Na-2H]-

479.13370

217.9

[M]+

458.15848

209.7

[M]-

458.15958

209.7

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

311315-51-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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