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

15
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 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

No literature data available for this compound.

Patent stripe

patents stripe