CID 112823

62265-99-0

Structural Information

Molecular Formula
C8H7Br2NO3
SMILES
CC1=C(C(=C(C=C1[N+](=O)[O-])Br)OC)Br
InChI
InChI=1S/C8H7Br2NO3/c1-4-6(11(12)13)3-5(9)8(14-2)7(4)10/h3H,1-2H3
InChIKey
RBAJFFLBHVZCDY-UHFFFAOYSA-N
Compound name
1,3-dibromo-2-methoxy-4-methyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

35
Patents

322.87927 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.88655 149.5
[M+Na]+ 345.86849 161.0
[M-H]- 321.87199 156.8
[M+NH4]+ 340.91309 167.7
[M+K]+ 361.84243 142.8
[M+H-H2O]+ 305.87653 159.9
[M+HCOO]- 367.87747 167.0
[M+CH3COO]- 381.89312 203.7
[M+Na-2H]- 343.85394 156.2
[M]+ 322.87872 185.2
[M]- 322.87982 185.2
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