PubChemLite - 97139-38-3 (C15H20Cl2F3N4O4P)

Structural Information

Molecular Formula

SMILES

C1COP(=O)(NC1N(C(=O)NC2=CC=CC(=C2)C(F)(F)F)O)N(CCCl)CCCl

InChI

InChI=1S/C15H20Cl2F3N4O4P/c16-5-7-23(8-6-17)29(27)22-13(4-9-28-29)24(26)14(25)21-12-3-1-2-11(10-12)15(18,19)20/h1-3,10,13,26H,4-9H2,(H,21,25)(H,22,27)

InChIKey

NPYKRGVGRYRMHG-UHFFFAOYSA-N

Compound name

1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea

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]+	479.06243	196.9
[M+Na]+	501.04437	201.0
[M-H]-	477.04787	196.9
[M+NH4]+	496.08897	204.8
[M+K]+	517.01831	198.2
[M+H-H2O]+	461.05241	185.9
[M+HCOO]-	523.05335	207.1
[M+CH3COO]-	537.06900	236.3
[M+Na-2H]-	499.02982	196.0
[M]+	478.05460	195.8
[M]-	478.05570	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.06243

196.9

[M+Na]+

501.04437

201.0

[M-H]-

477.04787

196.9

[M+NH4]+

496.08897

204.8

[M+K]+

517.01831

198.2

[M+H-H2O]+

461.05241

185.9

[M+HCOO]-

523.05335

207.1

[M+CH3COO]-

537.06900

236.3

[M+Na-2H]-

499.02982

196.0

[M]+

478.05460

195.8

[M]-

478.05570

195.8

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

97139-38-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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