CID 45156960

1048916-38-6

Structural Information

Molecular Formula
C7H6BrNO4S
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Br
InChI
InChI=1S/C7H6BrNO4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3
InChIKey
MPRWEWCOYBUVNP-UHFFFAOYSA-N
Compound name
1-bromo-2-methylsulfonyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.9201 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.927376 139.8
[M+Na]+ 301.909318 152.2
[M-H]- 277.912824 147.0
[M+NH4]+ 296.953923 159.4
[M+K]+ 317.883258 136.9
[M+H-H2O]+ 261.917360 144.1
[M+HCOO]- 323.918301 157.7
[M+CH3COO]- 337.933951 185.4
[M+Na-2H]- 299.894766 148.4
[M]+ 278.91955142 160.1
[M]- 278.92064858 160.1
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

No patent data available for this compound.