CID 22647568

3,5-dimethylbenzene-1-carbothioamide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

165.06122 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06850 134.6
[M+Na]+ 188.05044 146.8
[M+NH4]+ 183.09504 144.1
[M+K]+ 204.02438 138.5
[M-H]- 164.05394 138.0
[M+Na-2H]- 186.03589 140.8
[M]+ 165.06067 137.8
[M]- 165.06177 137.8
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