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

4096
Patents

203.05824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.065516 144.0
[M+Na]+ 226.047458 156.1
[M-H]- 202.050964 152.2
[M+NH4]+ 221.092063 158.7
[M+K]+ 242.021398 152.9
[M+H-H2O]+ 186.055500 137.5
[M+HCOO]- 248.056441 165.7
[M+CH3COO]- 262.072091 187.4
[M+Na-2H]- 224.032906 149.4
[M]+ 203.05769142 148.9
[M]- 203.05878858 148.9
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