PubChemLite - Nsc656776 (C19H18F3N3O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=NN(C2(CSCN2C1=O)C(=O)OC)C(=O)C(C3=CC=CC=C3)(C(F)(F)F)OC

InChI

InChI=1S/C19H18F3N3O6S/c1-11(26)13-14(27)24-10-32-9-17(24,16(29)30-2)25(23-13)15(28)18(31-3,19(20,21)22)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3

InChIKey

SFZRZGLNYDVTSD-UHFFFAOYSA-N

Compound name

methyl 3-acetyl-4-oxo-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)-6,8-dihydro-[1,3]thiazolo[4,3-c][1,2,4]triazine-8a-carboxylate

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]+	474.09413	203.1
[M+Na]+	496.07607	209.2
[M-H]-	472.07957	202.4
[M+NH4]+	491.12067	211.6
[M+K]+	512.05001	207.0
[M+H-H2O]+	456.08411	194.1
[M+HCOO]-	518.08505	205.8
[M+CH3COO]-	532.10070	228.8
[M+Na-2H]-	494.06152	202.9
[M]+	473.08630	204.5
[M]-	473.08740	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.09413

203.1

[M+Na]+

496.07607

209.2

[M-H]-

472.07957

202.4

[M+NH4]+

491.12067

211.6

[M+K]+

512.05001

207.0

[M+H-H2O]+

456.08411

194.1

[M+HCOO]-

518.08505

205.8

[M+CH3COO]-

532.10070

228.8

[M+Na-2H]-

494.06152

202.9

[M]+

473.08630

204.5

[M]-

473.08740

204.5

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

Nsc656776

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe