CID 19620700

1-ethyl-4-isothiocyanato-1h-pyrazole

Structural Information

Molecular Formula
C6H7N3S
SMILES
CCN1C=C(C=N1)N=C=S
InChI
InChI=1S/C6H7N3S/c1-2-9-4-6(3-8-9)7-5-10/h3-4H,2H2,1H3
InChIKey
MWCHISUUNOOCKK-UHFFFAOYSA-N
Compound name
1-ethyl-4-isothiocyanatopyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

153.03607 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04335 132.2
[M+Na]+ 176.02529 143.5
[M+NH4]+ 171.06989 140.5
[M+K]+ 191.99923 136.7
[M-H]- 152.02879 133.6
[M+Na-2H]- 174.01074 137.6
[M]+ 153.03552 134.5
[M]- 153.03662 134.5
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

patents stripe