CID 12678667

40925-72-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

158.99095 Da
Monoisotopic Mass

2.3
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

literature stripe

Patent stripe

patents stripe