CID 4713013

5-amino-2-chlorobenzene-1-thiol

Structural Information

Molecular Formula
C6H6ClNS
SMILES
C1=CC(=C(C=C1N)S)Cl
InChI
InChI=1S/C6H6ClNS/c7-5-2-1-4(8)3-6(5)9/h1-3,9H,8H2
InChIKey
SBTNBOPVNUUAQJ-UHFFFAOYSA-N
Compound name
5-amino-2-chlorobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

158.99095 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.99823 126.2
[M+Na]+ 181.98017 136.7
[M-H]- 157.98367 130.4
[M+NH4]+ 177.02477 148.5
[M+K]+ 197.95411 132.2
[M+H-H2O]+ 141.98821 122.2
[M+HCOO]- 203.98915 142.1
[M+CH3COO]- 218.00480 176.3
[M+Na-2H]- 179.96562 130.0
[M]+ 158.99040 128.0
[M]- 158.99150 128.0
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