PubChemLite - Nsc648048 (C18H15F3N2O5)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H](O[C@@H]1N2C=C(C(=O)NC2=O)C#CC3=CC=C(C=C3)C(F)(F)F)CO)O

InChI

InChI=1S/C18H15F3N2O5/c19-18(20,21)12-5-2-10(3-6-12)1-4-11-8-23(17(27)22-16(11)26)15-7-13(25)14(9-24)28-15/h2-3,5-6,8,13-15,24-25H,7,9H2,(H,22,26,27)/t13-,14+,15+/m1/s1

InChIKey

RPGHQCNKOXWXAX-ILXRZTDVSA-N

Compound name

1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrimidine-2,4-dione

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]+	397.10058	186.3
[M+Na]+	419.08252	196.9
[M-H]-	395.08602	184.3
[M+NH4]+	414.12712	191.8
[M+K]+	435.05646	189.7
[M+H-H2O]+	379.09056	169.5
[M+HCOO]-	441.09150	192.0
[M+CH3COO]-	455.10715	215.6
[M+Na-2H]-	417.06797	183.4
[M]+	396.09275	176.1
[M]-	396.09385	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.10058

186.3

[M+Na]+

419.08252

196.9

[M-H]-

395.08602

184.3

[M+NH4]+

414.12712

191.8

[M+K]+

435.05646

189.7

[M+H-H2O]+

379.09056

169.5

[M+HCOO]-

441.09150

192.0

[M+CH3COO]-

455.10715

215.6

[M+Na-2H]-

417.06797

183.4

[M]+

396.09275

176.1

[M]-

396.09385

176.1

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

Nsc648048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe