CID 16074129

2-[[3-(chloromethyl)oxiran-2-yl]methyl]isoindoline-1,3-dione

Structural Information

Molecular Formula
C12H10ClNO3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3C(O3)CCl
InChI
InChI=1S/C12H10ClNO3/c13-5-9-10(17-9)6-14-11(15)7-3-1-2-4-8(7)12(14)16/h1-4,9-10H,5-6H2
InChIKey
CTHUCTRRIXJGEH-UHFFFAOYSA-N
Compound name
2-[[3-(chloromethyl)oxiran-2-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.03493 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.04221 154.3
[M+Na]+ 274.02415 167.1
[M-H]- 250.02765 162.2
[M+NH4]+ 269.06875 168.1
[M+K]+ 289.99809 162.2
[M+H-H2O]+ 234.03219 148.2
[M+HCOO]- 296.03313 171.0
[M+CH3COO]- 310.04878 195.0
[M+Na-2H]- 272.00960 157.9
[M]+ 251.03438 161.6
[M]- 251.03548 161.6
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

No patent data available for this compound.