PubChemLite - 82802-96-8 (C31H26ClN2O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)CC[N+]3=C2C4=C(C=C(C=C4)Cl)N=C(C3)C5=CC=C(C=C5)C6=CC=CC=C6)OC

InChI

InChI=1S/C31H26ClN2O2/c1-35-29-16-23-14-15-34-19-28(22-10-8-21(9-11-22)20-6-4-3-5-7-20)33-27-17-24(32)12-13-25(27)31(34)26(23)18-30(29)36-2/h3-13,16-18H,14-15,19H2,1-2H3/q+1

InChIKey

ZNAPUSDMSABFLS-UHFFFAOYSA-N

Compound name

3-chloro-12,13-dimethoxy-6-(4-phenylphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium

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]+	494.17555	232.7
[M+Na]+	516.15749	241.7
[M-H]-	492.16099	242.4
[M+NH4]+	511.20209	239.8
[M+K]+	532.13143	232.2
[M+H-H2O]+	476.16553	222.7
[M+HCOO]-	538.16647	241.9
[M+CH3COO]-	552.18212	239.0
[M+Na-2H]-	514.14294	236.6
[M]+	493.16772	233.2
[M]-	493.16882	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.17555

232.7

[M+Na]+

516.15749

241.7

[M-H]-

492.16099

242.4

[M+NH4]+

511.20209

239.8

[M+K]+

532.13143

232.2

[M+H-H2O]+

476.16553

222.7

[M+HCOO]-

538.16647

241.9

[M+CH3COO]-

552.18212

239.0

[M+Na-2H]-

514.14294

236.6

[M]+

493.16772

233.2

[M]-

493.16882

233.2

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

82802-96-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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