CID 45791988

{[(1-methyl-1h-pyrazol-4-yl)methylidene]amino}thiourea

Structural Information

Molecular Formula
C6H9N5S
SMILES
CN1C=C(C=N1)/C=N/NC(=S)N
InChI
InChI=1S/C6H9N5S/c1-11-4-5(3-9-11)2-8-10-6(7)12/h2-4H,1H3,(H3,7,10,12)/b8-2+
InChIKey
PNVMXCWPCKOFKI-KRXBUXKQSA-N
Compound name
[(E)-(1-methylpyrazol-4-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.05786 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06514 137.4
[M+Na]+ 206.04708 145.6
[M-H]- 182.05058 139.9
[M+NH4]+ 201.09168 156.7
[M+K]+ 222.02102 143.0
[M+H-H2O]+ 166.05512 129.5
[M+HCOO]- 228.05606 158.9
[M+CH3COO]- 242.07171 187.1
[M+Na-2H]- 204.03253 140.3
[M]+ 183.05731 136.9
[M]- 183.05841 136.9
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.