CID 6992236

Cis-hexahydrophthalimide

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

C1CC[C@H]2[C@@H](C1)C(=O)NC2=O

InChI

InChI=1S/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)/t5-,6+

InChIKey

WLDMPODMCFGWAA-OLQVQODUSA-N

Compound name

(3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1949
Patents: 153.07898 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	154.086256	131.4
[M+Na]+	176.068198	138.4
[M-H]-	152.071704	132.7
[M+NH4]+	171.112803	153.3
[M+K]+	192.042138	135.8
[M+H-H2O]+	136.076240	126.1
[M+HCOO]-	198.077181	149.1
[M+CH3COO]-	212.092831	171.8
[M+Na-2H]-	174.053646	134.9
[M]+	153.07843142	125.6
[M]-	153.07952858	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe