PubChemLite - Mln8054 (C25H15ClF2N4O2)

Structural Information

Molecular Formula

SMILES

C1C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=C(C=CC=C4F)F)NC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)

InChIKey

HHFBDROWDBDFBR-UHFFFAOYSA-N

Compound name

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid

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]+	477.09245	211.3
[M+Na]+	499.07439	222.8
[M-H]-	475.07789	217.0
[M+NH4]+	494.11899	217.1
[M+K]+	515.04833	218.6
[M+H-H2O]+	459.08243	198.1
[M+HCOO]-	521.08337	221.0
[M+CH3COO]-	535.09902	218.7
[M+Na-2H]-	497.05984	214.5
[M]+	476.08462	210.2
[M]-	476.08572	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.09245

211.3

[M+Na]+

499.07439

222.8

[M-H]-

475.07789

217.0

[M+NH4]+

494.11899

217.1

[M+K]+

515.04833

218.6

[M+H-H2O]+

459.08243

198.1

[M+HCOO]-

521.08337

221.0

[M+CH3COO]-

535.09902

218.7

[M+Na-2H]-

497.05984

214.5

[M]+

476.08462

210.2

[M]-

476.08572

210.2

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

Mln8054

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe