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 157.0
[M+Na]+ 276.03979 170.3
[M-H]- 252.04329 158.6
[M+NH4]+ 271.08439 178.1
[M+K]+ 292.01373 162.0
[M+H-H2O]+ 236.04783 147.5
[M+HCOO]- 298.04877 165.9
[M+CH3COO]- 312.06442 168.1
[M+Na-2H]- 274.02524 156.2
[M]+ 253.05002 154.9
[M]- 253.05112 154.9
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.