CID 83383185

Ethyl5-isocyanato-1-methyl-1h-pyrazole-4-carboxylate

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]+ 196.07167 138.6
[M+Na]+ 218.05361 148.3
[M-H]- 194.05711 141.6
[M+NH4]+ 213.09821 157.8
[M+K]+ 234.02755 147.7
[M+H-H2O]+ 178.06165 131.2
[M+HCOO]- 240.06259 164.4
[M+CH3COO]- 254.07824 186.5
[M+Na-2H]- 216.03906 143.3
[M]+ 195.06384 143.1
[M]- 195.06494 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.