CID 15661105

14395-52-9

Structural Information

Molecular Formula
C7H7BrS
SMILES
CC1=C(C=CC(=C1)S)Br
InChI
InChI=1S/C7H7BrS/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChIKey
LZJWLHDEWPQTPL-UHFFFAOYSA-N
Compound name
4-bromo-3-methylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

256
Patents

201.94518 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.952456 123.1
[M+Na]+ 224.934398 137.0
[M-H]- 200.937904 130.6
[M+NH4]+ 219.979003 147.3
[M+K]+ 240.908338 125.7
[M+H-H2O]+ 184.942440 124.5
[M+HCOO]- 246.943381 141.0
[M+CH3COO]- 260.959031 182.2
[M+Na-2H]- 222.919846 129.7
[M]+ 201.94463142 143.8
[M]- 201.94572858 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe