CID 12449102

2,3-dihydro-1h-isoindole-2-carbonitrile

Structural Information

Molecular Formula
C9H8N2
SMILES
C1C2=CC=CC=C2CN1C#N
InChI
InChI=1S/C9H8N2/c10-7-11-5-8-3-1-2-4-9(8)6-11/h1-4H,5-6H2
InChIKey
JIKNSBXBRVGCNU-UHFFFAOYSA-N
Compound name
1,3-dihydroisoindole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

144.06874 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.076016 129.5
[M+Na]+ 167.057958 140.7
[M-H]- 143.061464 132.0
[M+NH4]+ 162.102563 150.2
[M+K]+ 183.031898 135.7
[M+H-H2O]+ 127.066000 116.7
[M+HCOO]- 189.066941 148.5
[M+CH3COO]- 203.082591 142.2
[M+Na-2H]- 165.043406 136.1
[M]+ 144.06819142 123.4
[M]- 144.06928858 123.4
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