PubChemLite - 311318-13-5 (C23H18N4O5)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)C1

InChI

InChI=1S/C23H18N4O5/c24-11-16-21(13-7-8-19-20(9-13)32-12-31-19)22-17(5-2-6-18(22)28)26(23(16)25)14-3-1-4-15(10-14)27(29)30/h1,3-4,7-10,21H,2,5-6,12,25H2

InChIKey

OJFZFWYDTPUORK-UHFFFAOYSA-N

Compound name

2-amino-4-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-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]+	431.13500	207.5
[M+Na]+	453.11694	215.3
[M-H]-	429.12044	214.6
[M+NH4]+	448.16154	213.2
[M+K]+	469.09088	204.1
[M+H-H2O]+	413.12498	194.7
[M+HCOO]-	475.12592	219.0
[M+CH3COO]-	489.14157	234.0
[M+Na-2H]-	451.10239	208.8
[M]+	430.12717	198.9
[M]-	430.12827	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13500

207.5

[M+Na]+

453.11694

215.3

[M-H]-

429.12044

214.6

[M+NH4]+

448.16154

213.2

[M+K]+

469.09088

204.1

[M+H-H2O]+

413.12498

194.7

[M+HCOO]-

475.12592

219.0

[M+CH3COO]-

489.14157

234.0

[M+Na-2H]-

451.10239

208.8

[M]+

430.12717

198.9

[M]-

430.12827

198.9

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

311318-13-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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