PubChemLite - Chembl293289 (C20H19F2N7O2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)NN

InChI

InChI=1S/C20H19F2N7O2/c1-12(29-11-25-18-7-14(27-23)3-4-15(18)19(29)30)20(31,8-28-10-24-9-26-28)16-5-2-13(21)6-17(16)22/h2-7,9-12,27,31H,8,23H2,1H3/t12-,20-/m1/s1

InChIKey

YSRFFLRYYMBIOO-MPBGBICISA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-hydrazinylquinazolin-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]+	428.16411	199.6
[M+Na]+	450.14605	209.2
[M-H]-	426.14955	201.5
[M+NH4]+	445.19065	203.9
[M+K]+	466.11999	201.1
[M+H-H2O]+	410.15409	186.6
[M+HCOO]-	472.15503	213.8
[M+CH3COO]-	486.17068	206.8
[M+Na-2H]-	448.13150	203.6
[M]+	427.15628	198.6
[M]-	427.15738	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.16411

199.6

[M+Na]+

450.14605

209.2

[M-H]-

426.14955

201.5

[M+NH4]+

445.19065

203.9

[M+K]+

466.11999

201.1

[M+H-H2O]+

410.15409

186.6

[M+HCOO]-

472.15503

213.8

[M+CH3COO]-

486.17068

206.8

[M+Na-2H]-

448.13150

203.6

[M]+

427.15628

198.6

[M]-

427.15738

198.6

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

Chembl293289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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