CID 7017488

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

Structural Information

Molecular Formula
C6H7N3S
SMILES
CC1=NN(C=C1N=C=S)C
InChI
InChI=1S/C6H7N3S/c1-5-6(7-4-10)3-9(2)8-5/h3H,1-2H3
InChIKey
PJWCLLSJNGWRRB-UHFFFAOYSA-N
Compound name
4-isothiocyanato-1,3-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

153.03607 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04335 128.9
[M+Na]+ 176.02529 140.3
[M-H]- 152.02879 132.5
[M+NH4]+ 171.06989 150.9
[M+K]+ 191.99923 137.9
[M+H-H2O]+ 136.03333 122.4
[M+HCOO]- 198.03427 150.2
[M+CH3COO]- 212.04992 178.8
[M+Na-2H]- 174.01074 132.0
[M]+ 153.03552 132.2
[M]- 153.03662 132.2
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