CID 130779304

1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene

Structural Information

Molecular Formula
C8H7BrClNO2
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])Cl)CBr
InChI
InChI=1S/C8H7BrClNO2/c1-5-6(4-9)2-7(10)3-8(5)11(12)13/h2-3H,4H2,1H3
InChIKey
PQXROBHVAJJYKG-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

262.93488 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.942156 146.6
[M+Na]+ 285.924098 159.7
[M-H]- 261.927604 153.3
[M+NH4]+ 280.968703 167.6
[M+K]+ 301.898038 143.5
[M+H-H2O]+ 245.932140 152.0
[M+HCOO]- 307.933081 165.5
[M+CH3COO]- 321.948731 187.2
[M+Na-2H]- 283.909546 154.2
[M]+ 262.93433142 167.2
[M]- 262.93542858 167.2
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