PubChemLite - Nsc656072 (C15H17F3NO5P)

Structural Information

Molecular Formula

SMILES

CC1(C(OP23(O1)C(C4=CC=CC=C4O2)(OC(=O)N3)C(F)(F)F)(C)C)C

InChI

InChI=1S/C15H17F3NO5P/c1-12(2)13(3,4)24-25(23-12)14(15(16,17)18,21-11(20)19-25)9-7-5-6-8-10(9)22-25/h5-8H,1-4H3,(H,19,20)

InChIKey

BUFOWDAGBMNHFW-UHFFFAOYSA-N

Compound name

4,4,5,5-tetramethyl-2'-(trifluoromethyl)spiro[1,3-dioxa-2lambda5-phosphacyclopentane-2,6'-3,7-dioxa-5-aza-6lambda5-phosphatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene]-4'-one

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]+	380.08693	176.2
[M+Na]+	402.06887	186.6
[M-H]-	378.07237	180.1
[M+NH4]+	397.11347	194.7
[M+K]+	418.04281	187.6
[M+H-H2O]+	362.07691	171.3
[M+HCOO]-	424.07785	190.6
[M+CH3COO]-	438.09350	210.8
[M+Na-2H]-	400.05432	178.4
[M]+	379.07910	177.3
[M]-	379.08020	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.08693

176.2

[M+Na]+

402.06887

186.6

[M-H]-

378.07237

180.1

[M+NH4]+

397.11347

194.7

[M+K]+

418.04281

187.6

[M+H-H2O]+

362.07691

171.3

[M+HCOO]-

424.07785

190.6

[M+CH3COO]-

438.09350

210.8

[M+Na-2H]-

400.05432

178.4

[M]+

379.07910

177.3

[M]-

379.08020

177.3

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

Nsc656072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe