CID 16605

Ocaphane hydrochloride

Structural Information

Molecular Formula

C₁₄H₂₀Cl₂N₂O₂

SMILES

C1=CC=C(C(=C1)CC(C(=O)O)N)CN(CCCl)CCCl

InChI

InChI=1S/C14H20Cl2N2O2/c15-5-7-18(8-6-16)10-12-4-2-1-3-11(12)9-13(17)14(19)20/h1-4,13H,5-10,17H2,(H,19,20)

InChIKey

IKQQYIXDSFFRTE-UHFFFAOYSA-N

Compound name

2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 318.09018 Da
Monoisotopic Mass: -0.4
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]+	319.097456	172.9
[M+Na]+	341.079398	178.0
[M-H]-	317.082904	174.7
[M+NH4]+	336.124003	187.6
[M+K]+	357.053338	172.9
[M+H-H2O]+	301.087440	167.6
[M+HCOO]-	363.088381	185.4
[M+CH3COO]-	377.104031	210.5
[M+Na-2H]-	339.064846	172.4
[M]+	318.08963142	176.2
[M]-	318.09072858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe