CID 23093061

4-bromo-2-chloro-1-methanesulfonylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
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

literature stripe

Patent stripe

patents stripe