CID 3034567

1867-30-7

Structural Information

Molecular Formula
C12H12ClN5S
SMILES
CC1=C(C(=NN1C(=S)N)C)N=NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H12ClN5S/c1-7-11(8(2)18(17-7)12(14)19)16-15-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H2,14,19)
InChIKey
SBSVQKGKKVKZLR-UHFFFAOYSA-N
Compound name
4-[(4-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 167.3
[M+Na]+ 316.03942 178.2
[M-H]- 292.04292 175.0
[M+NH4]+ 311.08402 184.3
[M+K]+ 332.01336 172.5
[M+H-H2O]+ 276.04746 159.2
[M+HCOO]- 338.04840 185.3
[M+CH3COO]- 352.06405 210.3
[M+Na-2H]- 314.02487 167.6
[M]+ 293.04965 171.7
[M]- 293.05075 171.7
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.