CID 22064671

65399-03-3

Structural Information

Molecular Formula
C9H9NO
SMILES
CC1=CC2=C(C=C1)C(=O)NC2
InChI
InChI=1S/C9H9NO/c1-6-2-3-8-7(4-6)5-10-9(8)11/h2-4H,5H2,1H3,(H,10,11)
InChIKey
AHKBMKCIJLCNIH-UHFFFAOYSA-N
Compound name
5-methyl-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

294
Patents

147.06842 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 128.3
[M+Na]+ 170.05764 137.9
[M-H]- 146.06114 130.7
[M+NH4]+ 165.10224 151.0
[M+K]+ 186.03158 134.5
[M+H-H2O]+ 130.06568 123.0
[M+HCOO]- 192.06662 149.8
[M+CH3COO]- 206.08227 172.4
[M+Na-2H]- 168.04309 134.4
[M]+ 147.06787 126.6
[M]- 147.06897 126.6
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