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

16
Patents

240.1011 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.108376 150.1
[M+Na]+ 263.090318 159.5
[M-H]- 239.093824 152.1
[M+NH4]+ 258.134923 169.3
[M+K]+ 279.064258 155.1
[M+H-H2O]+ 223.098360 140.9
[M+HCOO]- 285.099301 167.8
[M+CH3COO]- 299.114951 161.9
[M+Na-2H]- 261.075766 158.9
[M]+ 240.10055142 150.5
[M]- 240.10164858 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