CID 21278619

4-amino-2-bromobenzene-1-thiol

Structural Information

Molecular Formula
C6H6BrNS
SMILES
C1=CC(=C(C=C1N)Br)S
InChI
InChI=1S/C6H6BrNS/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
InChIKey
DXZLYROLTUXSQW-UHFFFAOYSA-N
Compound name
4-amino-2-bromobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

202.94043 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.94771 123.8
[M+Na]+ 225.92965 137.1
[M-H]- 201.93315 130.7
[M+NH4]+ 220.97425 147.1
[M+K]+ 241.90359 125.0
[M+H-H2O]+ 185.93769 124.4
[M+HCOO]- 247.93863 142.1
[M+CH3COO]- 261.95428 183.0
[M+Na-2H]- 223.91510 130.1
[M]+ 202.93988 142.4
[M]- 202.94098 142.4
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