CID 3037235

Isotiquimide

Structural Information

Molecular Formula
C11H14N2S
SMILES
CC1=C2CCCC(C2=NC=C1)C(=S)N
InChI
InChI=1S/C11H14N2S/c1-7-5-6-13-10-8(7)3-2-4-9(10)11(12)14/h5-6,9H,2-4H2,1H3,(H2,12,14)
InChIKey
PWPWEYFVLITGNU-UHFFFAOYSA-N
Compound name
4-methyl-5,6,7,8-tetrahydroquinoline-8-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

240
Patents

206.08777 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.09505 143.1
[M+Na]+ 229.07699 150.3
[M-H]- 205.08049 145.5
[M+NH4]+ 224.12159 162.0
[M+K]+ 245.05093 146.0
[M+H-H2O]+ 189.08503 136.7
[M+HCOO]- 251.08597 157.0
[M+CH3COO]- 265.10162 188.3
[M+Na-2H]- 227.06244 145.6
[M]+ 206.08722 140.3
[M]- 206.08832 140.3
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

No patent data available for this compound.