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

1
Patents

272.96368 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97096 156.2
[M+Na]+ 295.95290 166.7
[M-H]- 271.95640 164.6
[M+NH4]+ 290.99750 175.4
[M+K]+ 311.92684 155.3
[M+H-H2O]+ 255.96094 160.7
[M+HCOO]- 317.96188 175.9
[M+CH3COO]- 331.97753 188.2
[M+Na-2H]- 293.93835 164.6
[M]+ 272.96313 176.1
[M]- 272.96423 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