CID 1209045

2-amino-5-bromobenzene-1-thiol

Structural Information

Molecular Formula
C6H6BrNS
SMILES
C1=CC(=C(C=C1Br)S)N
InChI
InChI=1S/C6H6BrNS/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2
InChIKey
LDGHLZFFKMEAOE-UHFFFAOYSA-N
Compound name
2-amino-5-bromobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

312
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

literature stripe

Patent stripe

patents stripe