CID 39033

N-isoamylphthalamide

Structural Information

Molecular Formula
C13H15NO2
SMILES
CC(C)CCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H15NO2/c1-9(2)7-8-14-12(15)10-5-3-4-6-11(10)13(14)16/h3-6,9H,7-8H2,1-2H3
InChIKey
OXMDWHVDKVTUQL-UHFFFAOYSA-N
Compound name
2-(3-methylbutyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

217.11028 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 148.1
[M+Na]+ 240.099498 157.2
[M-H]- 216.103004 151.6
[M+NH4]+ 235.144103 168.7
[M+K]+ 256.073438 154.1
[M+H-H2O]+ 200.107540 142.1
[M+HCOO]- 262.108481 169.1
[M+CH3COO]- 276.124131 190.4
[M+Na-2H]- 238.084946 150.7
[M]+ 217.10973142 150.1
[M]- 217.11082858 150.1
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