CID 43141469

4-(1-bromoethyl)-1-methyl-2-nitrobenzene

Structural Information

Molecular Formula
C9H10BrNO2
SMILES
CC1=C(C=C(C=C1)C(C)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H10BrNO2/c1-6-3-4-8(7(2)10)5-9(6)11(12)13/h3-5,7H,1-2H3
InChIKey
SDHKCPMUMRAEBZ-UHFFFAOYSA-N
Compound name
4-(1-bromoethyl)-1-methyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.98949 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.99677 145.9
[M+Na]+ 265.97871 156.8
[M-H]- 241.98221 152.6
[M+NH4]+ 261.02331 166.6
[M+K]+ 281.95265 142.7
[M+H-H2O]+ 225.98675 150.1
[M+HCOO]- 287.98769 168.0
[M+CH3COO]- 302.00334 186.1
[M+Na-2H]- 263.96416 152.9
[M]+ 242.98894 164.1
[M]- 242.99004 164.1
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

No patent data available for this compound.