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]+ 279.92738 139.8
[M+Na]+ 301.90932 152.2
[M-H]- 277.91282 147.0
[M+NH4]+ 296.95392 159.4
[M+K]+ 317.88326 136.9
[M+H-H2O]+ 261.91736 144.1
[M+HCOO]- 323.91830 157.7
[M+CH3COO]- 337.93395 185.4
[M+Na-2H]- 299.89477 148.4
[M]+ 278.91955 160.1
[M]- 278.92065 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.