CID 21601

5455-98-1

Structural Information

Molecular Formula

C₁₁H₉NO₃

SMILES

C1C(O1)CN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C11H9NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-4,7H,5-6H2

InChIKey

DUILGEYLVHGSEE-UHFFFAOYSA-N

Compound name

2-(oxiran-2-ylmethyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 8
References: 4089
Patents: 203.05824 Da
Monoisotopic Mass: 1.2
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]+	204.06552	144.0
[M+Na]+	226.04746	156.1
[M-H]-	202.05096	152.2
[M+NH4]+	221.09206	158.7
[M+K]+	242.02140	152.9
[M+H-H2O]+	186.05550	137.5
[M+HCOO]-	248.05644	165.7
[M+CH3COO]-	262.07209	187.4
[M+Na-2H]-	224.03291	149.4
[M]+	203.05769	148.9
[M]-	203.05879	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe