CID 2757200

4-bromo-2-nitromesitylene

Structural Information

Molecular Formula
C9H10BrNO2
SMILES
CC1=CC(=C(C(=C1[N+](=O)[O-])C)Br)C
InChI
InChI=1S/C9H10BrNO2/c1-5-4-6(2)9(11(12)13)7(3)8(5)10/h4H,1-3H3
InChIKey
IUFDRRDWXUSFBG-UHFFFAOYSA-N
Compound name
2-bromo-1,3,5-trimethyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

242.98949 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.996766 144.1
[M+Na]+ 265.978708 157.0
[M-H]- 241.982214 151.4
[M+NH4]+ 261.023313 165.5
[M+K]+ 281.952648 142.5
[M+H-H2O]+ 225.986750 148.5
[M+HCOO]- 287.987691 167.1
[M+CH3COO]- 302.003341 187.5
[M+Na-2H]- 263.964156 151.2
[M]+ 242.98894142 163.6
[M]- 242.99003858 163.6
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