CID 83383185

890019-39-3

Structural Information

Molecular Formula
C8H9N3O3
SMILES
CCOC(=O)C1=C(N(N=C1)C)N=C=O
InChI
InChI=1S/C8H9N3O3/c1-3-14-8(13)6-4-10-11(2)7(6)9-5-12/h4H,3H2,1-2H3
InChIKey
LZSQROQCYKVYGA-UHFFFAOYSA-N
Compound name
ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.06439 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.071666 138.6
[M+Na]+ 218.053608 148.3
[M-H]- 194.057114 141.6
[M+NH4]+ 213.098213 157.8
[M+K]+ 234.027548 147.7
[M+H-H2O]+ 178.061650 131.2
[M+HCOO]- 240.062591 164.4
[M+CH3COO]- 254.078241 186.5
[M+Na-2H]- 216.039056 143.3
[M]+ 195.06384142 143.1
[M]- 195.06493858 143.1
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.