CID 15661105

4-bromo-3-methyl-benzenethiol

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

218
Patents

201.94518 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.95246 120.8
[M+Na]+ 224.93440 125.8
[M+NH4]+ 219.97900 127.8
[M+K]+ 240.90834 123.8
[M-H]- 200.93790 123.0
[M+Na-2H]- 222.91985 126.2
[M]+ 201.94463 121.5
[M]- 201.94573 121.5
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