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

24
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.