CID 13354695

73628-28-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

202.94043 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.947706 123.8
[M+Na]+ 225.929648 137.1
[M-H]- 201.933154 130.7
[M+NH4]+ 220.974253 147.1
[M+K]+ 241.903588 125.0
[M+H-H2O]+ 185.937690 124.4
[M+HCOO]- 247.938631 142.1
[M+CH3COO]- 261.954281 183.0
[M+Na-2H]- 223.915096 130.1
[M]+ 202.93988142 142.4
[M]- 202.94097858 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