CID 3004811

Nsc659827

Structural Information

Molecular Formula
C13H12N4OS2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C=NC(=S)C(=S)N
InChI
InChI=1S/C13H12N4OS2/c1-8-10(7-15-12(20)11(14)19)13(18)17(16-8)9-5-3-2-4-6-9/h2-7,16H,1H3,(H2,14,19)
InChIKey
DZOQRBZITMYMAC-UHFFFAOYSA-N
Compound name
N'-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]ethanedithioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.04526 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05254 168.1
[M+Na]+ 327.03448 177.4
[M-H]- 303.03798 172.4
[M+NH4]+ 322.07908 182.5
[M+K]+ 343.00842 169.7
[M+H-H2O]+ 287.04252 160.8
[M+HCOO]- 349.04346 180.4
[M+CH3COO]- 363.05911 203.8
[M+Na-2H]- 325.01993 165.4
[M]+ 304.04471 167.9
[M]- 304.04581 167.9
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.