CID 86966

3-(1,3-dioxoisoindol-2-yl)propanoyl chloride

Structural Information

Molecular Formula
C11H8ClNO3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCC(=O)Cl
InChI
InChI=1S/C11H8ClNO3/c12-9(14)5-6-13-10(15)7-3-1-2-4-8(7)11(13)16/h1-4H,5-6H2
InChIKey
ZEQHPUCQCWTFRP-UHFFFAOYSA-N
Compound name
3-(1,3-dioxoisoindol-2-yl)propanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

237.01927 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.02655 147.4
[M+Na]+ 260.00849 158.2
[M-H]- 236.01199 151.0
[M+NH4]+ 255.05309 167.8
[M+K]+ 275.98243 153.7
[M+H-H2O]+ 220.01653 142.2
[M+HCOO]- 282.01747 164.8
[M+CH3COO]- 296.03312 189.4
[M+Na-2H]- 257.99394 150.6
[M]+ 237.01872 151.3
[M]- 237.01982 151.3
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