CID 18757276

(4-bromo-2,3-dimethylphenyl)(methyl)sulfane

Structural Information

Molecular Formula
C9H11BrS
SMILES
CC1=C(C=CC(=C1C)Br)SC
InChI
InChI=1S/C9H11BrS/c1-6-7(2)9(11-3)5-4-8(6)10/h4-5H,1-3H3
InChIKey
BKSDMXBOYOULTG-UHFFFAOYSA-N
Compound name
1-bromo-2,3-dimethyl-4-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

229.97649 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98377 131.3
[M+Na]+ 252.96571 145.2
[M-H]- 228.96921 138.8
[M+NH4]+ 248.01031 154.6
[M+K]+ 268.93965 133.3
[M+H-H2O]+ 212.97375 132.4
[M+HCOO]- 274.97469 148.5
[M+CH3COO]- 288.99034 188.8
[M+Na-2H]- 250.95116 136.2
[M]+ 229.97594 153.0
[M]- 229.97704 153.0
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

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