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

22
Patents

165.06122 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.068496 132.8
[M+Na]+ 188.050438 141.4
[M-H]- 164.053944 136.7
[M+NH4]+ 183.095043 153.9
[M+K]+ 204.024378 137.9
[M+H-H2O]+ 148.058480 127.4
[M+HCOO]- 210.059421 151.4
[M+CH3COO]- 224.075071 181.5
[M+Na-2H]- 186.035886 134.4
[M]+ 165.06067142 132.5
[M]- 165.06176858 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