CID 10654427

5-isothiocyanato-1,3-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C6H7N3S
SMILES
CC1=NN(C(=C1)N=C=S)C
InChI
InChI=1S/C6H7N3S/c1-5-3-6(7-4-10)9(2)8-5/h3H,1-2H3
InChIKey
DOQKYIFHYNIMDJ-UHFFFAOYSA-N
Compound name
5-isothiocyanato-1,3-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

153.03607 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04335 132.6
[M+Na]+ 176.02529 144.2
[M+NH4]+ 171.06989 140.9
[M+K]+ 191.99923 137.6
[M-H]- 152.02879 134.0
[M+Na-2H]- 174.01074 137.6
[M]+ 153.03552 134.9
[M]- 153.03662 134.9
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

patents stripe