PubChemLite - Chembl56212 (C21H18BrF2N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)Br)N=CN(C2=O)[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C21H18BrF2N5O2/c1-12-5-15-19(17(22)6-12)26-11-29(20(15)30)13(2)21(31,8-28-10-25-9-27-28)16-4-3-14(23)7-18(16)24/h3-7,9-11,13,31H,8H2,1-2H3/t13-,21-/m1/s1

InChIKey

GRKLLWQUTGQTQW-LRTDBIEQSA-N

Compound name

8-bromo-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-methylquinazolin-4-one

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]+	490.06848	208.2
[M+Na]+	512.05042	221.7
[M-H]-	488.05392	213.0
[M+NH4]+	507.09502	215.4
[M+K]+	528.02436	207.2
[M+H-H2O]+	472.05846	203.0
[M+HCOO]-	534.05940	218.8
[M+CH3COO]-	548.07505	217.6
[M+Na-2H]-	510.03587	210.5
[M]+	489.06065	228.0
[M]-	489.06175	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.06848

208.2

[M+Na]+

512.05042

221.7

[M-H]-

488.05392

213.0

[M+NH4]+

507.09502

215.4

[M+K]+

528.02436

207.2

[M+H-H2O]+

472.05846

203.0

[M+HCOO]-

534.05940

218.8

[M+CH3COO]-

548.07505

217.6

[M+Na-2H]-

510.03587

210.5

[M]+

489.06065

228.0

[M]-

489.06175

228.0

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

Chembl56212

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe