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

66
Patents

217.9401 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.94738 127.0
[M+Na]+ 240.92932 139.9
[M-H]- 216.93282 134.2
[M+NH4]+ 235.97392 150.0
[M+K]+ 256.90326 128.8
[M+H-H2O]+ 200.93736 128.0
[M+HCOO]- 262.93830 144.3
[M+CH3COO]- 276.95395 182.9
[M+Na-2H]- 238.91477 133.1
[M]+ 217.93955 147.5
[M]- 217.94065 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