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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.97096	153.6
[M+Na]+	295.95290	156.4
[M+NH4]+	290.99750	158.1
[M+K]+	311.92684	161.6
[M-H]-	271.95640	156.7
[M+Na-2H]-	293.93835	153.6
[M]+	272.96313	153.6
[M]-	272.96423	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe