CID 160733

Benzo-tepa

Structural Information

Molecular Formula

C₁₁H₁₄N₃O₂P

SMILES

C1CN1P(=O)(NC(=O)C2=CC=CC=C2)N3CC3

InChI

InChI=1S/C11H14N3O2P/c15-11(10-4-2-1-3-5-10)12-17(16,13-6-7-13)14-8-9-14/h1-5H,6-9H2,(H,12,15,16)

InChIKey

BRZOTEHEMOQUOY-UHFFFAOYSA-N

Compound name

N-[bis(aziridin-1-yl)phosphoryl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 973
Patents: 251.08237 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

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]+	252.08965	172.0
[M+Na]+	274.07159	178.2
[M-H]-	250.07509	177.6
[M+NH4]+	269.11619	175.6
[M+K]+	290.04553	175.1
[M+H-H2O]+	234.07963	162.5
[M+HCOO]-	296.08057	194.8
[M+CH3COO]-	310.09622	204.9
[M+Na-2H]-	272.05704	172.9
[M]+	251.08182	174.7
[M]-	251.08292	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe