CID 2774619

4-bromo-2,3-dimethyl-6-nitroaniline

Structural Information

Molecular Formula
C8H9BrN2O2
SMILES
CC1=C(C=C(C(=C1C)N)[N+](=O)[O-])Br
InChI
InChI=1S/C8H9BrN2O2/c1-4-5(2)8(10)7(11(12)13)3-6(4)9/h3H,10H2,1-2H3
InChIKey
XRYVCCUUPIZPMI-UHFFFAOYSA-N
Compound name
4-bromo-2,3-dimethyl-6-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

243.98474 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.992016 144.1
[M+Na]+ 266.973958 156.2
[M-H]- 242.977464 150.7
[M+NH4]+ 262.018563 164.5
[M+K]+ 282.947898 141.0
[M+H-H2O]+ 226.982000 147.6
[M+HCOO]- 288.982941 167.5
[M+CH3COO]- 302.998591 188.3
[M+Na-2H]- 264.959406 150.7
[M]+ 243.98419142 161.3
[M]- 243.98528858 161.3
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