CID 14795872

127168-88-1

Structural Information

Molecular Formula
C9H11NO
SMILES
COC1=CC2=C(CNC2)C=C1
InChI
InChI=1S/C9H11NO/c1-11-9-3-2-7-5-10-6-8(7)4-9/h2-4,10H,5-6H2,1H3
InChIKey
BNBIUUBEQGUPJK-UHFFFAOYSA-N
Compound name
5-methoxy-2,3-dihydro-1H-isoindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

292
Patents

149.08406 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.09134 129.7
[M+Na]+ 172.07328 138.0
[M-H]- 148.07678 131.6
[M+NH4]+ 167.11788 152.0
[M+K]+ 188.04722 135.2
[M+H-H2O]+ 132.08132 123.9
[M+HCOO]- 194.08226 151.0
[M+CH3COO]- 208.09791 172.2
[M+Na-2H]- 170.05873 136.4
[M]+ 149.08351 128.2
[M]- 149.08461 128.2
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