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

16
Patents

242.98949 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.99677 144.1
[M+Na]+ 265.97871 157.0
[M-H]- 241.98221 151.4
[M+NH4]+ 261.02331 165.5
[M+K]+ 281.95265 142.5
[M+H-H2O]+ 225.98675 148.5
[M+HCOO]- 287.98769 167.1
[M+CH3COO]- 302.00334 187.5
[M+Na-2H]- 263.96416 151.2
[M]+ 242.98894 163.6
[M]- 242.99004 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