CID 45790024

4-isocyanato-1-methyl-1h-pyrazole

Structural Information

Molecular Formula
C5H5N3O
SMILES
CN1C=C(C=N1)N=C=O
InChI
InChI=1S/C5H5N3O/c1-8-3-5(2-7-8)6-4-9/h2-3H,1H3
InChIKey
TXMLNGHIFGKEFH-UHFFFAOYSA-N
Compound name
4-isocyanato-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

123.04326 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.05054 122.5
[M+Na]+ 146.03248 134.0
[M+NH4]+ 141.07708 130.1
[M+K]+ 162.00642 130.3
[M-H]- 122.03598 123.1
[M+Na-2H]- 144.01793 128.8
[M]+ 123.04271 124.0
[M]- 123.04381 124.0
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

patents stripe