PubChemLite - S-892216 (C23H16Cl2F3N5O2)

Structural Information

Molecular Formula

SMILES

C1C2(CC1(F)F)CN(C2)C3=C(C(=O)N(C(=O)N3CC#N)C4=CC(=CN=C4)Cl)C5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C23H16Cl2F3N5O2/c24-14-6-15(8-30-7-14)33-20(34)18(13-1-2-17(26)16(25)5-13)19(32(4-3-29)21(33)35)31-11-22(12-31)9-23(27,28)10-22/h1-2,5-8H,4,9-12H2

InChIKey

SFQLCDMAEZUPES-UHFFFAOYSA-N

Compound name

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloropyridin-3-yl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile

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]+	522.07058	189.1
[M+Na]+	544.05252	201.5
[M-H]-	520.05602	190.7
[M+NH4]+	539.09712	184.4
[M+K]+	560.02646	198.1
[M+H-H2O]+	504.06056	163.0
[M+HCOO]-	566.06150	189.6
[M+CH3COO]-	580.07715	194.2
[M+Na-2H]-	542.03797	187.9
[M]+	521.06275	199.8
[M]-	521.06385	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.07058

189.1

[M+Na]+

544.05252

201.5

[M-H]-

520.05602

190.7

[M+NH4]+

539.09712

184.4

[M+K]+

560.02646

198.1

[M+H-H2O]+

504.06056

163.0

[M+HCOO]-

566.06150

189.6

[M+CH3COO]-

580.07715

194.2

[M+Na-2H]-

542.03797

187.9

[M]+

521.06275

199.8

[M]-

521.06385

199.8

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

S-892216

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe