CID 3034566

1867-29-4

Structural Information

Molecular Formula
C12H12ClN5S
SMILES
CC1=C(C(=NN1C(=S)N)C)N=NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C12H12ClN5S/c1-7-11(8(2)18(17-7)12(14)19)16-15-10-5-3-4-9(13)6-10/h3-6H,1-2H3,(H2,14,19)
InChIKey
UYYNJLGQTSCKQW-UHFFFAOYSA-N
Compound name
4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.0502 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.05748 166.3
[M+Na]+ 316.03942 178.5
[M+NH4]+ 311.08402 174.1
[M+K]+ 332.01336 171.3
[M-H]- 292.04292 171.1
[M+Na-2H]- 314.02487 173.2
[M]+ 293.04965 169.9
[M]- 293.05075 169.9
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.