CID 91811703

1551078-87-5

Structural Information

Molecular Formula
C9H8BrNO4
SMILES
CC(C1=CC2=C(C=C1[N+](=O)[O-])OCO2)Br
InChI
InChI=1S/C9H8BrNO4/c1-5(10)6-2-8-9(15-4-14-8)3-7(6)11(12)13/h2-3,5H,4H2,1H3
InChIKey
JSESGFWDNDACQB-UHFFFAOYSA-N
Compound name
5-(1-bromoethyl)-6-nitro-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

272.96368 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.970956 156.2
[M+Na]+ 295.952898 166.7
[M-H]- 271.956404 164.6
[M+NH4]+ 290.997503 175.4
[M+K]+ 311.926838 155.3
[M+H-H2O]+ 255.960940 160.7
[M+HCOO]- 317.961881 175.9
[M+CH3COO]- 331.977531 188.2
[M+Na-2H]- 293.938346 164.6
[M]+ 272.96313142 176.1
[M]- 272.96422858 176.1
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

patents stripe