CID 131469708

1807266-67-6

Structural Information

Molecular Formula
C7H5BrClNO4S
SMILES
CC1=CC(=C(C=C1Br)S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrClNO4S/c1-4-2-6(10(11)12)7(3-5(4)8)15(9,13)14/h2-3H,1H3
InChIKey
RJBRXVRBLYAIQP-UHFFFAOYSA-N
Compound name
5-bromo-4-methyl-2-nitrobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.88113 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.88841 144.5
[M+Na]+ 335.87035 158.2
[M-H]- 311.87385 152.0
[M+NH4]+ 330.91495 163.9
[M+K]+ 351.84429 141.4
[M+H-H2O]+ 295.87839 150.1
[M+HCOO]- 357.87933 158.1
[M+CH3COO]- 371.89498 190.1
[M+Na-2H]- 333.85580 152.3
[M]+ 312.88058 166.9
[M]- 312.88168 166.9
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.