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 172.9
[M+Na]+ 341.07940 178.0
[M-H]- 317.08290 174.7
[M+NH4]+ 336.12400 187.6
[M+K]+ 357.05334 172.9
[M+H-H2O]+ 301.08744 167.6
[M+HCOO]- 363.08838 185.4
[M+CH3COO]- 377.10403 210.5
[M+Na-2H]- 339.06485 172.4
[M]+ 318.08963 176.2
[M]- 318.09073 176.2
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