CID 67997533

1-bromo-2-chloro-4-methanesulfonylbenzene

Structural Information

Molecular Formula
C7H6BrClO2S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)Br)Cl
InChI
InChI=1S/C7H6BrClO2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKey
INMLAVGATCGFCN-UHFFFAOYSA-N
Compound name
1-bromo-2-chloro-4-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

267.89603 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.90331 134.3
[M+Na]+ 290.88525 149.6
[M-H]- 266.88875 142.1
[M+NH4]+ 285.92985 156.7
[M+K]+ 306.85919 136.4
[M+H-H2O]+ 250.89329 136.6
[M+HCOO]- 312.89423 147.2
[M+CH3COO]- 326.90988 188.1
[M+Na-2H]- 288.87070 141.3
[M]+ 267.89548 157.7
[M]- 267.89658 157.7
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