CID 163880833

N-nitroso varenicline

Structural Information

Molecular Formula
C13H12N4O
SMILES
C1C2CN(CC1C3=CC4=NC=CN=C4C=C23)N=O
InChI
InChI=1S/C13H12N4O/c18-16-17-6-8-3-9(7-17)11-5-13-12(4-10(8)11)14-1-2-15-13/h1-2,4-5,8-9H,3,6-7H2
InChIKey
PTBAEGOZXFWTJH-UHFFFAOYSA-N
Compound name
14-nitroso-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

240.1011 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10838 150.1
[M+Na]+ 263.09032 159.5
[M-H]- 239.09382 152.1
[M+NH4]+ 258.13492 169.3
[M+K]+ 279.06426 155.1
[M+H-H2O]+ 223.09836 140.9
[M+HCOO]- 285.09930 167.8
[M+CH3COO]- 299.11495 161.9
[M+Na-2H]- 261.07577 158.9
[M]+ 240.10055 150.5
[M]- 240.10165 150.5
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