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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09746 172.2
[M+Na]+ 341.07940 182.0
[M+NH4]+ 336.12400 178.8
[M+K]+ 357.05334 175.7
[M-H]- 317.08290 173.6
[M+Na-2H]- 339.06485 176.2
[M]+ 318.08963 174.2
[M]- 318.09073 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe