CID 479686

4-iodo-3-methoxycarbonyl-1-[(2-hydroxyethoxy)methyl]pyrazole

Structural Information

Molecular Formula
C8H11IN2O4
SMILES
COC(=O)C1=NN(C=C1I)COCCO
InChI
InChI=1S/C8H11IN2O4/c1-14-8(13)7-6(9)4-11(10-7)5-15-3-2-12/h4,12H,2-3,5H2,1H3
InChIKey
VTZPTYTVGUUESO-UHFFFAOYSA-N
Compound name
methyl 1-(2-hydroxyethoxymethyl)-4-iodopyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.97635 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.98363 154.8
[M+Na]+ 348.96557 156.4
[M-H]- 324.96907 148.1
[M+NH4]+ 344.01017 167.1
[M+K]+ 364.93951 161.2
[M+H-H2O]+ 308.97361 144.3
[M+HCOO]- 370.97455 171.1
[M+CH3COO]- 384.99020 192.1
[M+Na-2H]- 346.95102 145.7
[M]+ 325.97580 156.5
[M]- 325.97690 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.