CID 137952116

2219375-97-8

Structural Information

Molecular Formula
C9H15NO
SMILES
CN1C[C@@H]2CCCC(=O)[C@@H]2C1
InChI
InChI=1S/C9H15NO/c1-10-5-7-3-2-4-9(11)8(7)6-10/h7-8H,2-6H2,1H3/t7-,8+/m0/s1
InChIKey
BKMCZKBVRHJXKM-JGVFFNPUSA-N
Compound name
(3aS,7aR)-2-methyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

153.11537 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.12265 133.6
[M+Na]+ 176.10459 140.4
[M-H]- 152.10809 136.1
[M+NH4]+ 171.14919 156.4
[M+K]+ 192.07853 138.5
[M+H-H2O]+ 136.11263 127.9
[M+HCOO]- 198.11357 152.1
[M+CH3COO]- 212.12922 176.2
[M+Na-2H]- 174.09004 137.0
[M]+ 153.11482 129.2
[M]- 153.11592 129.2
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

No patent data available for this compound.