CID 2761061

1-(bromomethyl)-4-(methylsulfonyl)-2-nitrobenzene

Structural Information

Molecular Formula
C8H8BrNO4S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)CBr)[N+](=O)[O-]
InChI
InChI=1S/C8H8BrNO4S/c1-15(13,14)7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,5H2,1H3
InChIKey
ZXOQKCSPENGHOG-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4-methylsulfonyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

292.93573 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.94301 144.4
[M+Na]+ 315.92495 156.4
[M-H]- 291.92845 151.5
[M+NH4]+ 310.96955 163.6
[M+K]+ 331.89889 140.9
[M+H-H2O]+ 275.93299 148.6
[M+HCOO]- 337.93393 162.1
[M+CH3COO]- 351.94958 188.3
[M+Na-2H]- 313.91040 152.6
[M]+ 292.93518 165.1
[M]- 292.93628 165.1
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