PubChemLite - Vx-150 (C21H17F4N2O7P)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)F)OC2=C(C=CC(=C2)C(F)(F)F)C(=O)NC3=CC(=O)N(C=C3)COP(=O)(O)O

InChI

InChI=1S/C21H17F4N2O7P/c1-12-8-14(22)3-5-17(12)34-18-9-13(21(23,24)25)2-4-16(18)20(29)26-15-6-7-27(19(28)10-15)11-33-35(30,31)32/h2-10H,11H2,1H3,(H,26,29)(H2,30,31,32)

InChIKey

SQDQNNKQTHOQHO-UHFFFAOYSA-N

Compound name

[4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxopyridin-1-yl]methyl dihydrogen phosphate

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]+	517.07818	214.5
[M+Na]+	539.06012	221.6
[M-H]-	515.06362	215.0
[M+NH4]+	534.10472	217.5
[M+K]+	555.03406	218.0
[M+H-H2O]+	499.06816	198.6
[M+HCOO]-	561.06910	232.0
[M+CH3COO]-	575.08475	240.5
[M+Na-2H]-	537.04557	212.8
[M]+	516.07035	213.7
[M]-	516.07145	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.07818

214.5

[M+Na]+

539.06012

221.6

[M-H]-

515.06362

215.0

[M+NH4]+

534.10472

217.5

[M+K]+

555.03406

218.0

[M+H-H2O]+

499.06816

198.6

[M+HCOO]-

561.06910

232.0

[M+CH3COO]-

575.08475

240.5

[M+Na-2H]-

537.04557

212.8

[M]+

516.07035

213.7

[M]-

516.07145

213.7

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

Vx-150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe