CID 300646

4,5-dimethyl-2-aminobenzenethiol hydrochloride

Structural Information

Molecular Formula
C8H11NS
SMILES
CC1=CC(=C(C=C1C)S)N
InChI
InChI=1S/C8H11NS/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,9H2,1-2H3
InChIKey
HAHHCJDOEAKYGQ-UHFFFAOYSA-N
Compound name
2-amino-4,5-dimethylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

153.06122 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.06850 128.4
[M+Na]+ 176.05044 138.4
[M-H]- 152.05394 132.8
[M+NH4]+ 171.09504 150.6
[M+K]+ 192.02438 135.2
[M+H-H2O]+ 136.05848 123.4
[M+HCOO]- 198.05942 148.2
[M+CH3COO]- 212.07507 179.7
[M+Na-2H]- 174.03589 131.1
[M]+ 153.06067 129.5
[M]- 153.06177 129.5
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