CID 146049423

2411285-42-0

Structural Information

Molecular Formula
C8H9IN2O3
SMILES
CCOC(=O)CN1C(=C(C=N1)I)C=O
InChI
InChI=1S/C8H9IN2O3/c1-2-14-8(13)4-11-7(5-12)6(9)3-10-11/h3,5H,2,4H2,1H3
InChIKey
OTTLMVSFYLJGII-UHFFFAOYSA-N
Compound name
ethyl 2-(5-formyl-4-iodopyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.9658 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.97308 147.6
[M+Na]+ 330.95502 150.1
[M-H]- 306.95852 142.3
[M+NH4]+ 325.99962 161.4
[M+K]+ 346.92896 154.7
[M+H-H2O]+ 290.96306 137.3
[M+HCOO]- 352.96400 165.4
[M+CH3COO]- 366.97965 191.7
[M+Na-2H]- 328.94047 139.2
[M]+ 307.96525 149.2
[M]- 307.96635 149.2
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.