CID 28410851

4-[(4-methyl-1,3-thiazol-2-yl)amino]benzene-1-carbothioamide

Structural Information

Molecular Formula
C11H11N3S2
SMILES
CC1=CSC(=N1)NC2=CC=C(C=C2)C(=S)N
InChI
InChI=1S/C11H11N3S2/c1-7-6-16-11(13-7)14-9-4-2-8(3-5-9)10(12)15/h2-6H,1H3,(H2,12,15)(H,13,14)
InChIKey
PYUORRNMXOKVKK-UHFFFAOYSA-N
Compound name
4-[(4-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.03944 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.04672 151.3
[M+Na]+ 272.02866 160.3
[M-H]- 248.03216 156.7
[M+NH4]+ 267.07326 169.2
[M+K]+ 288.00260 154.0
[M+H-H2O]+ 232.03670 144.5
[M+HCOO]- 294.03764 165.8
[M+CH3COO]- 308.05329 163.2
[M+Na-2H]- 270.01411 151.2
[M]+ 249.03889 151.1
[M]- 249.03999 151.1
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.