CID 81531839

1510965-06-6

Structural Information

Molecular Formula
C11H9ClN2
SMILES
C1CC2CC1C3=C2N=C(C(=C3)C#N)Cl
InChI
InChI=1S/C11H9ClN2/c12-11-8(5-13)4-9-6-1-2-7(3-6)10(9)14-11/h4,6-7H,1-3H2
InChIKey
AFMFLAFHRUXVRV-UHFFFAOYSA-N
Compound name
4-chloro-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

204.04543 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.052706 147.3
[M+Na]+ 227.034648 161.3
[M-H]- 203.038154 149.6
[M+NH4]+ 222.079253 170.1
[M+K]+ 243.008588 152.1
[M+H-H2O]+ 187.042690 135.9
[M+HCOO]- 249.043631 160.5
[M+CH3COO]- 263.059281 159.4
[M+Na-2H]- 225.020096 150.9
[M]+ 204.04488142 144.4
[M]- 204.04597858 144.4
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