PubChemLite - Schembl2205177 (C18H21FN4O5S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CN1C)O)C(=O)NCC3=C(C=C(C=C3)F)S(=O)(=O)C)C

InChI

InChI=1S/C18H21FN4O5S/c1-18(2)17-21-13(14(24)16(26)23(17)9-22(18)3)15(25)20-8-10-5-6-11(19)7-12(10)29(4,27)28/h5-7,24H,8-9H2,1-4H3,(H,20,25)

InChIKey

KEICMYQFJHUBAJ-UHFFFAOYSA-N

Compound name

N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-3-hydroxy-7,8,8-trimethyl-4-oxo-6H-imidazo[1,5-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]+	425.12895	195.3
[M+Na]+	447.11089	206.2
[M-H]-	423.11439	197.9
[M+NH4]+	442.15549	206.4
[M+K]+	463.08483	201.2
[M+H-H2O]+	407.11893	188.0
[M+HCOO]-	469.11987	205.8
[M+CH3COO]-	483.13552	225.6
[M+Na-2H]-	445.09634	195.9
[M]+	424.12112	200.8
[M]-	424.12222	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.12895

195.3

[M+Na]+

447.11089

206.2

[M-H]-

423.11439

197.9

[M+NH4]+

442.15549

206.4

[M+K]+

463.08483

201.2

[M+H-H2O]+

407.11893

188.0

[M+HCOO]-

469.11987

205.8

[M+CH3COO]-

483.13552

225.6

[M+Na-2H]-

445.09634

195.9

[M]+

424.12112

200.8

[M]-

424.12222

200.8

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

Schembl2205177

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe