CID 24840749

102504-23-4

Structural Information

Molecular Formula
C16H16BrNO3
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)CC4=CC(=CC=C4)CBr
InChI
InChI=1S/C16H16BrNO3/c17-7-9-2-1-3-10(6-9)8-18-15(19)13-11-4-5-12(21-11)14(13)16(18)20/h1-3,6,11-14H,4-5,7-8H2
InChIKey
TVXZNZAOLNLUIH-UHFFFAOYSA-N
Compound name
2-[[3-(bromomethyl)phenyl]methyl]-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

349.03137 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.03865 180.3
[M+Na]+ 372.02059 192.4
[M-H]- 348.02409 189.8
[M+NH4]+ 367.06519 202.7
[M+K]+ 387.99453 182.4
[M+H-H2O]+ 332.02863 182.3
[M+HCOO]- 394.02957 196.6
[M+CH3COO]- 408.04522 193.8
[M+Na-2H]- 370.00604 179.8
[M]+ 349.03082 200.4
[M]- 349.03192 200.4
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.