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]+ 138.066186 124.8
[M+Na]+ 160.048128 134.5
[M-H]- 136.051634 127.5
[M+NH4]+ 155.092733 146.2
[M+K]+ 176.022068 133.6
[M+H-H2O]+ 120.056170 117.5
[M+HCOO]- 182.057111 151.6
[M+CH3COO]- 196.072761 175.9
[M+Na-2H]- 158.033576 132.3
[M]+ 137.05836142 126.8
[M]- 137.05945858 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.