PubChemLite - Schembl5012343 (C32H26N4O2)

Structural Information

Molecular Formula

SMILES

C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=C(C=C4)CNCC5=CC=CC=C5)C(=O)C6=CC=C(C=C6)C#N

InChI

InChI=1S/C32H26N4O2/c33-19-22-10-16-26(17-11-22)31(37)32-36-29(27-8-4-5-9-30(27)38-32)18-28(35-36)25-14-12-24(13-15-25)21-34-20-23-6-2-1-3-7-23/h1-17,29,32,34H,18,20-21H2

InChIKey

PLSMPKBNJVRZHR-UHFFFAOYSA-N

Compound name

4-[2-[4-[(benzylamino)methyl]phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

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]+	499.21285	225.6
[M+Na]+	521.19479	233.5
[M-H]-	497.19829	232.4
[M+NH4]+	516.23939	228.8
[M+K]+	537.16873	220.9
[M+H-H2O]+	481.20283	205.8
[M+HCOO]-	543.20377	236.1
[M+CH3COO]-	557.21942	229.6
[M+Na-2H]-	519.18024	224.3
[M]+	498.20502	218.6
[M]-	498.20612	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.21285

225.6

[M+Na]+

521.19479

233.5

[M-H]-

497.19829

232.4

[M+NH4]+

516.23939

228.8

[M+K]+

537.16873

220.9

[M+H-H2O]+

481.20283

205.8

[M+HCOO]-

543.20377

236.1

[M+CH3COO]-

557.21942

229.6

[M+Na-2H]-

519.18024

224.3

[M]+

498.20502

218.6

[M]-

498.20612

218.6

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

Schembl5012343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe