CID 66120676

1-ethyl-3-methyl-1h-pyrazole-5-carbonyl isothiocyanate

Structural Information

Molecular Formula
C8H9N3OS
SMILES
CCN1C(=CC(=N1)C)C(=O)N=C=S
InChI
InChI=1S/C8H9N3OS/c1-3-11-7(4-6(2)10-11)8(12)9-5-13/h4H,3H2,1-2H3
InChIKey
MRYHOPQQXMCCLI-UHFFFAOYSA-N
Compound name
2-ethyl-5-methylpyrazole-3-carbonyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

200
Patents

195.04663 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.05391 141.1
[M+Na]+ 218.03585 151.4
[M-H]- 194.03935 144.4
[M+NH4]+ 213.08045 161.2
[M+K]+ 234.00979 148.8
[M+H-H2O]+ 178.04389 134.2
[M+HCOO]- 240.04483 161.1
[M+CH3COO]- 254.06048 186.1
[M+Na-2H]- 216.02130 142.2
[M]+ 195.04608 145.0
[M]- 195.04718 145.0
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

patents stripe