CID 82873519

3-(isothiocyanatomethyl)-1-methyl-1h-pyrazole

Structural Information

Molecular Formula
C6H7N3S
SMILES
CN1C=CC(=N1)CN=C=S
InChI
InChI=1S/C6H7N3S/c1-9-3-2-6(8-9)4-7-5-10/h2-3H,4H2,1H3
InChIKey
DZKNNYJHOSCESH-UHFFFAOYSA-N
Compound name
3-(isothiocyanatomethyl)-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

153.03607 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.043346 129.2
[M+Na]+ 176.025288 139.7
[M-H]- 152.028794 132.3
[M+NH4]+ 171.069893 150.9
[M+K]+ 191.999228 137.4
[M+H-H2O]+ 136.033330 122.3
[M+HCOO]- 198.034271 150.5
[M+CH3COO]- 212.049921 177.7
[M+Na-2H]- 174.010736 132.9
[M]+ 153.03552142 132.0
[M]- 153.03661858 132.0
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.