PubChemLite - Chembl301194 (C21H18ClF2N5O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=CC(=C2)Cl)C(=O)N1[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C21H18ClF2N5O2/c1-12(29-13(2)27-19-7-14(22)3-5-16(19)20(29)30)21(31,9-28-11-25-10-26-28)17-6-4-15(23)8-18(17)24/h3-8,10-12,31H,9H2,1-2H3/t12-,21-/m1/s1

InChIKey

NTVCMMFTYHMELP-XUSGNXJCSA-N

Compound name

7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-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]+	446.11898	204.6
[M+Na]+	468.10092	217.0
[M-H]-	444.10442	206.5
[M+NH4]+	463.14552	210.0
[M+K]+	484.07486	207.7
[M+H-H2O]+	428.10896	191.4
[M+HCOO]-	490.10990	212.1
[M+CH3COO]-	504.12555	212.3
[M+Na-2H]-	466.08637	205.5
[M]+	445.11115	208.4
[M]-	445.11225	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.11898

204.6

[M+Na]+

468.10092

217.0

[M-H]-

444.10442

206.5

[M+NH4]+

463.14552

210.0

[M+K]+

484.07486

207.7

[M+H-H2O]+

428.10896

191.4

[M+HCOO]-

490.10990

212.1

[M+CH3COO]-

504.12555

212.3

[M+Na-2H]-

466.08637

205.5

[M]+

445.11115

208.4

[M]-

445.11225

208.4

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

Chembl301194

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe