CID 284449

2,4,6-trimethylbenzenethiolate

Structural Information

Molecular Formula
C9H12S
SMILES
CC1=CC(=C(C(=C1)C)S)C
InChI
InChI=1S/C9H12S/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
InChIKey
PKANQZUPJCMBAK-UHFFFAOYSA-N
Compound name
2,4,6-trimethylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

425
Patents

152.06598 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.073256 126.9
[M+Na]+ 175.055198 137.4
[M-H]- 151.058704 131.9
[M+NH4]+ 170.099803 149.8
[M+K]+ 191.029138 134.7
[M+H-H2O]+ 135.063240 122.2
[M+HCOO]- 197.064181 146.2
[M+CH3COO]- 211.079831 178.7
[M+Na-2H]- 173.040646 129.9
[M]+ 152.06543142 130.2
[M]- 152.06652858 130.2
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