CID 63109952

4-(isocyanatomethyl)-1-methyl-1h-pyrazole

Structural Information

Molecular Formula
C6H7N3O
SMILES
CN1C=C(C=N1)CN=C=O
InChI
InChI=1S/C6H7N3O/c1-9-4-6(3-8-9)2-7-5-10/h3-4H,2H2,1H3
InChIKey
MEVYTZFATAMHAF-UHFFFAOYSA-N
Compound name
4-(isocyanatomethyl)-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

137.05891 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.06619 124.8
[M+Na]+ 160.04813 134.5
[M-H]- 136.05163 127.5
[M+NH4]+ 155.09273 146.2
[M+K]+ 176.02207 133.6
[M+H-H2O]+ 120.05617 117.5
[M+HCOO]- 182.05711 151.6
[M+CH3COO]- 196.07276 175.9
[M+Na-2H]- 158.03358 132.3
[M]+ 137.05836 126.8
[M]- 137.05946 126.8
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

No patent data available for this compound.