PubChemLite - Brn 1360788 (C20H28N8O2P2)

Structural Information

Molecular Formula

SMILES

C1CN1C(=NC2=CC=C(C=C2)N=C(N3CC3)P(=O)(N4CC4)N5CC5)P(=O)(N6CC6)N7CC7

InChI

InChI=1S/C20H28N8O2P2/c29-31(25-9-10-25,26-11-12-26)19(23-5-6-23)21-17-1-2-18(4-3-17)22-20(24-7-8-24)32(30,27-13-14-27)28-15-16-28/h1-4H,5-16H2

InChIKey

MQSLKXHYZGHYSS-UHFFFAOYSA-N

Compound name

1-(aziridin-1-yl)-N-[4-[[aziridin-1-yl-[bis(aziridin-1-yl)phosphoryl]methylidene]amino]phenyl]-1-[bis(aziridin-1-yl)phosphoryl]methanimine

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]+	475.18834	204.2
[M+Na]+	497.17028	197.0
[M-H]-	473.17378	203.6
[M+NH4]+	492.21488	194.8
[M+K]+	513.14422	199.2
[M+H-H2O]+	457.17832	202.4
[M+HCOO]-	519.17926	205.3
[M+CH3COO]-	533.19491	252.1
[M+Na-2H]-	495.15573	193.6
[M]+	474.18051	202.2
[M]-	474.18161	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.18834

204.2

[M+Na]+

497.17028

197.0

[M-H]-

473.17378

203.6

[M+NH4]+

492.21488

194.8

[M+K]+

513.14422

199.2

[M+H-H2O]+

457.17832

202.4

[M+HCOO]-

519.17926

205.3

[M+CH3COO]-

533.19491

252.1

[M+Na-2H]-

495.15573

193.6

[M]+

474.18051

202.2

[M]-

474.18161

202.2

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

Brn 1360788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe