PubChemLite - 97139-20-3 (C14H22Cl2N5O6PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H22Cl2N5O6PS/c15-6-8-20(9-7-16)28(24)19-13(5-10-27-28)21(23)14(22)18-11-1-3-12(4-2-11)29(17,25)26/h1-4,13,23H,5-10H2,(H,18,22)(H,19,24)(H2,17,25,26)

InChIKey

ZWZWYNCJKZVSHF-UHFFFAOYSA-N

Compound name

1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-1-hydroxy-3-(4-sulfamoylphenyl)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]+	490.04784	192.2
[M+Na]+	512.02978	194.4
[M-H]-	488.03328	195.6
[M+NH4]+	507.07438	199.2
[M+K]+	528.00372	193.0
[M+H-H2O]+	472.03782	184.5
[M+HCOO]-	534.03876	202.2
[M+CH3COO]-	548.05441	237.9
[M+Na-2H]-	510.01523	193.7
[M]+	489.04001	195.1
[M]-	489.04111	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.04784

192.2

[M+Na]+

512.02978

194.4

[M-H]-

488.03328

195.6

[M+NH4]+

507.07438

199.2

[M+K]+

528.00372

193.0

[M+H-H2O]+

472.03782

184.5

[M+HCOO]-

534.03876

202.2

[M+CH3COO]-

548.05441

237.9

[M+Na-2H]-

510.01523

193.7

[M]+

489.04001

195.1

[M]-

489.04111

195.1

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

97139-20-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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