PubChemLite - Nsc691244 (C25H22ClN3O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3CC(C4=C3C=C(C5=CC=CC=C54)[N+](=O)[O-])CCl)OC)OC

InChI

InChI=1S/C25H22ClN3O6/c1-33-20-9-13-8-17(27-22(13)24(35-3)23(20)34-2)25(30)28-12-14(11-26)21-16-7-5-4-6-15(16)18(29(31)32)10-19(21)28/h4-10,14,27H,11-12H2,1-3H3

InChIKey

HVXXVNCXGUXSCQ-UHFFFAOYSA-N

Compound name

[1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

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]+	496.12700	218.2
[M+Na]+	518.10894	225.7
[M-H]-	494.11244	224.9
[M+NH4]+	513.15354	228.2
[M+K]+	534.08288	216.2
[M+H-H2O]+	478.11698	214.3
[M+HCOO]-	540.11792	230.5
[M+CH3COO]-	554.13357	233.0
[M+Na-2H]-	516.09439	218.8
[M]+	495.11917	225.5
[M]-	495.12027	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.12700

218.2

[M+Na]+

518.10894

225.7

[M-H]-

494.11244

224.9

[M+NH4]+

513.15354

228.2

[M+K]+

534.08288

216.2

[M+H-H2O]+

478.11698

214.3

[M+HCOO]-

540.11792

230.5

[M+CH3COO]-

554.13357

233.0

[M+Na-2H]-

516.09439

218.8

[M]+

495.11917

225.5

[M]-

495.12027

225.5

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

Nsc691244

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe