PubChemLite - Schembl2205647 (C19H23FN4O5S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1C)O)C(=O)NCC3=C(C=C(C=C3)F)S(=O)(=O)C)C

InChI

InChI=1S/C19H23FN4O5S/c1-19(2)18-22-14(15(25)17(27)24(18)8-7-23(19)3)16(26)21-10-11-5-6-12(20)9-13(11)30(4,28)29/h5-6,9,25H,7-8,10H2,1-4H3,(H,21,26)

InChIKey

LPVLJCKQOGRQGT-UHFFFAOYSA-N

Compound name

N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-3-hydroxy-8,9,9-trimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

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]+	439.14461	199.7
[M+Na]+	461.12655	209.1
[M-H]-	437.13005	201.1
[M+NH4]+	456.17115	207.9
[M+K]+	477.10049	203.8
[M+H-H2O]+	421.13459	190.7
[M+HCOO]-	483.13553	207.4
[M+CH3COO]-	497.15118	229.4
[M+Na-2H]-	459.11200	201.5
[M]+	438.13678	203.0
[M]-	438.13788	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.14461

199.7

[M+Na]+

461.12655

209.1

[M-H]-

437.13005

201.1

[M+NH4]+

456.17115

207.9

[M+K]+

477.10049

203.8

[M+H-H2O]+

421.13459

190.7

[M+HCOO]-

483.13553

207.4

[M+CH3COO]-

497.15118

229.4

[M+Na-2H]-

459.11200

201.5

[M]+

438.13678

203.0

[M]-

438.13788

203.0

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

Schembl2205647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe