CID 20470851

58952-03-7

Structural Information

Molecular Formula
C9H11NS
SMILES
CC1=C(C=C(C=C1)C(=S)N)C
InChI
InChI=1S/C9H11NS/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11)
InChIKey
MGSZKKVFYBQMPF-UHFFFAOYSA-N
Compound name
3,4-dimethylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

165.06122 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06850 132.8
[M+Na]+ 188.05044 141.4
[M-H]- 164.05394 136.7
[M+NH4]+ 183.09504 153.9
[M+K]+ 204.02438 137.9
[M+H-H2O]+ 148.05848 127.4
[M+HCOO]- 210.05942 151.4
[M+CH3COO]- 224.07507 181.5
[M+Na-2H]- 186.03589 134.4
[M]+ 165.06067 132.5
[M]- 165.06177 132.5
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