CID 4612

Oxamniquine

Structural Information

Molecular Formula
C14H21N3O3
SMILES
CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO
InChI
InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
InChIKey
XCGYUJZMCCFSRP-UHFFFAOYSA-N
Compound name
[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

471
References

6025
Patents

279.1583 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.16558 162.1
[M+Na]+ 302.14752 165.8
[M-H]- 278.15102 161.9
[M+NH4]+ 297.19212 175.3
[M+K]+ 318.12146 157.9
[M+H-H2O]+ 262.15556 159.6
[M+HCOO]- 324.15650 179.0
[M+CH3COO]- 338.17215 194.5
[M+Na-2H]- 300.13297 166.9
[M]+ 279.15775 156.6
[M]- 279.15885 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe