CID 94219

2021-21-8

Structural Information

Molecular Formula
C9H11NO2
SMILES
CN1C(=O)C2CC=CCC2C1=O
InChI
InChI=1S/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-3,6-7H,4-5H2,1H3
InChIKey
UAFTWHXBZBAYKV-UHFFFAOYSA-N
Compound name
2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

165.07898 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.086256 132.7
[M+Na]+ 188.068198 141.8
[M-H]- 164.071704 136.1
[M+NH4]+ 183.112803 155.3
[M+K]+ 204.042138 139.6
[M+H-H2O]+ 148.076240 127.3
[M+HCOO]- 210.077181 153.1
[M+CH3COO]- 224.092831 178.2
[M+Na-2H]- 186.053646 136.6
[M]+ 165.07843142 131.0
[M]- 165.07952858 131.0
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