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

58
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 120.1
[M+Na]+ 146.03248 130.3
[M-H]- 122.03598 123.1
[M+NH4]+ 141.07708 142.2
[M+K]+ 162.00642 129.7
[M+H-H2O]+ 106.04052 113.1
[M+HCOO]- 168.04146 147.3
[M+CH3COO]- 182.05711 172.8
[M+Na-2H]- 144.01793 128.3
[M]+ 123.04271 121.8
[M]- 123.04381 121.8
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