CID 3034568

1867-28-3

Structural Information

Molecular Formula
C13H15N5S
SMILES
CC1=CC=C(C=C1)N=NC2=C(N(N=C2C)C(=S)N)C
InChI
InChI=1S/C13H15N5S/c1-8-4-6-11(7-5-8)15-16-12-9(2)17-18(10(12)3)13(14)19/h4-7H,1-3H3,(H2,14,19)
InChIKey
VIWCWSNQIDLXJY-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.10483 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.11211 163.3
[M+Na]+ 296.09405 173.3
[M-H]- 272.09755 171.1
[M+NH4]+ 291.13865 180.3
[M+K]+ 312.06799 168.9
[M+H-H2O]+ 256.10209 154.6
[M+HCOO]- 318.10303 185.7
[M+CH3COO]- 332.11868 209.6
[M+Na-2H]- 294.07950 163.8
[M]+ 273.10428 166.2
[M]- 273.10538 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.