CID 51000080

1-bromo-2-chloro-5-methoxy-3-nitrobenzene

Structural Information

Molecular Formula
C7H5BrClNO3
SMILES
COC1=CC(=C(C(=C1)Br)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrClNO3/c1-13-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,1H3
InChIKey
AGALCFNGQFRMIE-UHFFFAOYSA-N
Compound name
1-bromo-2-chloro-5-methoxy-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

264.91412 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.92140 144.3
[M+Na]+ 287.90334 157.6
[M-H]- 263.90684 151.1
[M+NH4]+ 282.94794 165.1
[M+K]+ 303.87728 142.1
[M+H-H2O]+ 247.91138 149.5
[M+HCOO]- 309.91232 163.7
[M+CH3COO]- 323.92797 186.2
[M+Na-2H]- 285.88879 152.5
[M]+ 264.91357 165.8
[M]- 264.91467 165.8
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