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

53
Patents

123.04326 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.050536 120.1
[M+Na]+ 146.032478 130.3
[M-H]- 122.035984 123.1
[M+NH4]+ 141.077083 142.2
[M+K]+ 162.006418 129.7
[M+H-H2O]+ 106.040520 113.1
[M+HCOO]- 168.041461 147.3
[M+CH3COO]- 182.057111 172.8
[M+Na-2H]- 144.017926 128.3
[M]+ 123.04271142 121.8
[M]- 123.04380858 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