CID 3013958

1-bromo-4-(methylsulfinyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

250
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 122.8
[M+Na]+ 240.92932 126.8
[M+NH4]+ 235.97392 128.9
[M+K]+ 256.90326 125.7
[M-H]- 216.93282 124.1
[M+Na-2H]- 238.91477 127.7
[M]+ 217.93955 123.0
[M]- 217.94065 123.0
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