PubChemLite - 97139-21-4 (C21H25Cl2N4O4P)

Structural Information

Molecular Formula

SMILES

C1COP(=O)(NC1N(C(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4C3)O)N(CCCl)CCCl

InChI

InChI=1S/C21H25Cl2N4O4P/c22-8-10-26(11-9-23)32(30)25-20(7-12-31-32)27(29)21(28)24-17-5-6-19-16(14-17)13-15-3-1-2-4-18(15)19/h1-6,14,20,29H,7-13H2,(H,24,28)(H,25,30)

InChIKey

PJRWKVFIYLQKBV-UHFFFAOYSA-N

Compound name

1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-3-(9H-fluoren-2-yl)-1-hydroxyurea

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]+	499.10634	207.4
[M+Na]+	521.08828	211.1
[M-H]-	497.09178	212.4
[M+NH4]+	516.13288	217.8
[M+K]+	537.06222	207.7
[M+H-H2O]+	481.09632	197.8
[M+HCOO]-	543.09726	219.7
[M+CH3COO]-	557.11291	242.7
[M+Na-2H]-	519.07373	206.4
[M]+	498.09851	210.6
[M]-	498.09961	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.10634

207.4

[M+Na]+

521.08828

211.1

[M-H]-

497.09178

212.4

[M+NH4]+

516.13288

217.8

[M+K]+

537.06222

207.7

[M+H-H2O]+

481.09632

197.8

[M+HCOO]-

543.09726

219.7

[M+CH3COO]-

557.11291

242.7

[M+Na-2H]-

519.07373

206.4

[M]+

498.09851

210.6

[M]-

498.09961

210.6

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

97139-21-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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