CID 14795868

123594-04-7

Structural Information

Molecular Formula
C8H8ClN
SMILES
C1C2=C(CN1)C(=CC=C2)Cl
InChI
InChI=1S/C8H8ClN/c9-8-3-1-2-6-4-10-5-7(6)8/h1-3,10H,4-5H2
InChIKey
XYHJVLXLZOTUKL-UHFFFAOYSA-N
Compound name
4-chloro-2,3-dihydro-1H-isoindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

153.03453 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.041806 129.1
[M+Na]+ 176.023748 138.7
[M-H]- 152.027254 130.8
[M+NH4]+ 171.068353 152.0
[M+K]+ 191.997688 133.7
[M+H-H2O]+ 136.031790 124.1
[M+HCOO]- 198.032731 145.7
[M+CH3COO]- 212.048381 142.8
[M+Na-2H]- 174.009196 135.7
[M]+ 153.03398142 127.6
[M]- 153.03507858 127.6
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

patents stripe