CID 426647

73806-10-7

Structural Information

Molecular Formula
C12H12ClNO3
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)CC#CCCl
InChI
InChI=1S/C12H12ClNO3/c13-5-1-2-6-14-11(15)9-7-3-4-8(17-7)10(9)12(14)16/h7-10H,3-6H2
InChIKey
QUUNVRWFOIXKNW-UHFFFAOYSA-N
Compound name
2-(4-chlorobut-2-ynyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.05057 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.05785 152.5
[M+Na]+ 276.03979 161.5
[M+NH4]+ 271.08439 157.1
[M+K]+ 292.01373 157.8
[M-H]- 252.04329 144.6
[M+Na-2H]- 274.02524 148.2
[M]+ 253.05002 150.7
[M]- 253.05112 150.7
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.