CID 12411971

2-(4-chloro-3-oxobutyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C12H10ClNO3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCC(=O)CCl
InChI
InChI=1S/C12H10ClNO3/c13-7-8(15)5-6-14-11(16)9-3-1-2-4-10(9)12(14)17/h1-4H,5-7H2
InChIKey
QVJDIXRLHFMBFH-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-oxobutyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 152.2
[M+Na]+ 274.02415 162.5
[M-H]- 250.02765 155.6
[M+NH4]+ 269.06875 172.0
[M+K]+ 289.99809 157.8
[M+H-H2O]+ 234.03219 146.7
[M+HCOO]- 296.03313 169.2
[M+CH3COO]- 310.04878 192.4
[M+Na-2H]- 272.00960 154.8
[M]+ 251.03438 156.4
[M]- 251.03548 156.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.