CID 11074873

7321-58-6

Structural Information

Molecular Formula
C7H7BrOS
SMILES
CS(=O)C1=CC=CC=C1Br
InChI
InChI=1S/C7H7BrOS/c1-10(9)7-5-3-2-4-6(7)8/h2-5H,1H3
InChIKey
NNNHMHLNXXGWBA-UHFFFAOYSA-N
Compound name
1-bromo-2-methylsulfinylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

217.9401 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.947376 127.0
[M+Na]+ 240.929318 139.9
[M-H]- 216.932824 134.2
[M+NH4]+ 235.973923 150.0
[M+K]+ 256.903258 128.8
[M+H-H2O]+ 200.937360 128.0
[M+HCOO]- 262.938301 144.3
[M+CH3COO]- 276.953951 182.9
[M+Na-2H]- 238.914766 133.1
[M]+ 217.93955142 147.5
[M]- 217.94064858 147.5
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