CID 237537

2-(4-chlorobut-2-yn-1-yl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C12H8ClNO2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC#CCCl
InChI
InChI=1S/C12H8ClNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,7-8H2
InChIKey
TXNDRPKNOXQAAO-UHFFFAOYSA-N
Compound name
2-(4-chlorobut-2-ynyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

233.02435 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03163 150.4
[M+Na]+ 256.01357 163.9
[M-H]- 232.01707 152.1
[M+NH4]+ 251.05817 168.9
[M+K]+ 271.98751 155.7
[M+H-H2O]+ 216.02161 138.8
[M+HCOO]- 278.02255 162.9
[M+CH3COO]- 292.03820 194.8
[M+Na-2H]- 253.99902 153.1
[M]+ 233.02380 147.9
[M]- 233.02490 147.9
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