PubChemLite - Schembl3230055 (C31H25N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H25N5O2/c32-18-21-5-11-25(12-6-21)30(37)31-36-28(26-3-1-2-4-29(26)38-31)17-27(35-36)24-9-7-22(8-10-24)19-34-20-23-13-15-33-16-14-23/h1-16,28,31,34H,17,19-20H2

InChIKey

TWRIUNMEGZFNLI-UHFFFAOYSA-N

Compound name

4-[2-[4-[(pyridin-4-ylmethylamino)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]+	500.20812	222.6
[M+Na]+	522.19006	230.4
[M-H]-	498.19356	228.0
[M+NH4]+	517.23466	224.4
[M+K]+	538.16400	218.1
[M+H-H2O]+	482.19810	201.9
[M+HCOO]-	544.19904	232.0
[M+CH3COO]-	558.21469	226.3
[M+Na-2H]-	520.17551	221.9
[M]+	499.20029	215.6
[M]-	499.20139	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.20812

222.6

[M+Na]+

522.19006

230.4

[M-H]-

498.19356

228.0

[M+NH4]+

517.23466

224.4

[M+K]+

538.16400

218.1

[M+H-H2O]+

482.19810

201.9

[M+HCOO]-

544.19904

232.0

[M+CH3COO]-

558.21469

226.3

[M+Na-2H]-

520.17551

221.9

[M]+

499.20029

215.6

[M]-

499.20139

215.6

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

Schembl3230055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe