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

1
Patents

262.93488 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.94216 147.8
[M+Na]+ 285.92410 153.4
[M+NH4]+ 280.96870 153.2
[M+K]+ 301.89804 154.4
[M-H]- 261.92760 149.9
[M+Na-2H]- 283.90955 151.3
[M]+ 262.93433 148.3
[M]- 262.93543 148.3
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