CID 26434376

2-chloro-5h,6h,7h,8h,9h,10h-cycloocta[b]pyridine-3,4-dicarbonitrile

Structural Information

Molecular Formula
C13H12ClN3
SMILES
C1CCCC2=C(CC1)C(=C(C(=N2)Cl)C#N)C#N
InChI
InChI=1S/C13H12ClN3/c14-13-11(8-16)10(7-15)9-5-3-1-2-4-6-12(9)17-13/h1-6H2
InChIKey
QYEVVWLUBLOJES-UHFFFAOYSA-N
Compound name
2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.07198 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.07926 152.4
[M+Na]+ 268.06120 158.4
[M-H]- 244.06470 153.6
[M+NH4]+ 263.10580 157.8
[M+K]+ 284.03514 155.6
[M+H-H2O]+ 228.06924 145.1
[M+HCOO]- 290.07018 155.2
[M+CH3COO]- 304.08583 154.9
[M+Na-2H]- 266.04665 151.6
[M]+ 245.07143 148.6
[M]- 245.07253 148.6
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.