CID 11218814

90434-16-5

Structural Information

Molecular Formula
C8H8BrNO3
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])CBr
InChI
InChI=1S/C8H8BrNO3/c1-13-8-4-7(10(11)12)3-2-6(8)5-9/h2-4H,5H2,1H3
InChIKey
AQTWRBIMELKBOF-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-2-methoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

244.96877 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.97605 144.0
[M+Na]+ 267.95799 155.4
[M-H]- 243.96149 150.7
[M+NH4]+ 263.00259 164.5
[M+K]+ 283.93193 141.5
[M+H-H2O]+ 227.96603 147.9
[M+HCOO]- 289.96697 167.5
[M+CH3COO]- 303.98262 184.4
[M+Na-2H]- 265.94344 152.7
[M]+ 244.96822 163.7
[M]- 244.96932 163.7
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