CID 3034565

3696-00-2

Structural Information

Molecular Formula
C12H13N5S
SMILES
CC1=C(C(=NN1C(=S)N)C)N=NC2=CC=CC=C2
InChI
InChI=1S/C12H13N5S/c1-8-11(9(2)17(16-8)12(13)18)15-14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,18)
InChIKey
ZHZVIGHNOIKAGZ-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.08917 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09645 158.5
[M+Na]+ 282.07839 168.0
[M-H]- 258.08189 166.0
[M+NH4]+ 277.12299 175.8
[M+K]+ 298.05233 163.9
[M+H-H2O]+ 242.08643 149.6
[M+HCOO]- 304.08737 181.3
[M+CH3COO]- 318.10302 205.4
[M+Na-2H]- 280.06384 160.2
[M]+ 259.08862 160.6
[M]- 259.08972 160.6
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.