CID 12722087

19075-64-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

201.94518 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.95246 123.1
[M+Na]+ 224.93440 137.0
[M-H]- 200.93790 130.6
[M+NH4]+ 219.97900 147.3
[M+K]+ 240.90834 125.7
[M+H-H2O]+ 184.94244 124.5
[M+HCOO]- 246.94338 141.0
[M+CH3COO]- 260.95903 182.2
[M+Na-2H]- 222.91985 129.7
[M]+ 201.94463 143.8
[M]- 201.94573 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