CID 9819134

Zoniporide metabolite m1

Structural Information

Molecular Formula
C17H16N6O2
SMILES
C1CC1C2=C(C=NN2C3=CC=CC4=C3C=CC(=O)N4)C(=O)N=C(N)N
InChI
InChI=1S/C17H16N6O2/c18-17(19)22-16(25)11-8-20-23(15(11)9-4-5-9)13-3-1-2-12-10(13)6-7-14(24)21-12/h1-3,6-9H,4-5H2,(H,21,24)(H4,18,19,22,25)
InChIKey
RAXYIGUUSAQMES-UHFFFAOYSA-N
Compound name
5-cyclopropyl-N-(diaminomethylidene)-1-(2-oxo-1H-quinolin-5-yl)pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

336.13348 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14076 178.2
[M+Na]+ 359.12270 188.7
[M-H]- 335.12620 185.8
[M+NH4]+ 354.16730 184.8
[M+K]+ 375.09664 180.5
[M+H-H2O]+ 319.13074 169.5
[M+HCOO]- 381.13168 200.9
[M+CH3COO]- 395.14733 188.0
[M+Na-2H]- 357.10815 181.1
[M]+ 336.13293 179.2
[M]- 336.13403 179.2
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