CID 2831236

2-(pyridin-3-yl)-3a,4,7,7a-tetrahydro-1h-4,7-methanoisoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C14H12N2O2
SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)C4=CN=CC=C4
InChI
InChI=1S/C14H12N2O2/c17-13-11-8-3-4-9(6-8)12(11)14(18)16(13)10-2-1-5-15-7-10/h1-5,7-9,11-12H,6H2
InChIKey
FRJLMKLXPWNZOS-UHFFFAOYSA-N
Compound name
4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

240.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.097146 153.7
[M+Na]+ 263.079088 163.9
[M-H]- 239.082594 159.4
[M+NH4]+ 258.123693 176.7
[M+K]+ 279.053028 159.9
[M+H-H2O]+ 223.087130 147.9
[M+HCOO]- 285.088071 173.7
[M+CH3COO]- 299.103721 166.9
[M+Na-2H]- 261.064536 154.0
[M]+ 240.08932142 154.7
[M]- 240.09041858 154.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe