CID 11739230

335349-54-7

Structural Information

Molecular Formula
C9H11IN2O4
SMILES
CCOC(=O)C1=C(C(=NN1)C(=O)OCC)I
InChI
InChI=1S/C9H11IN2O4/c1-3-15-8(13)6-5(10)7(12-11-6)9(14)16-4-2/h3-4H2,1-2H3,(H,11,12)
InChIKey
RZZHMYIVCUNJFP-UHFFFAOYSA-N
Compound name
diethyl 4-iodo-1H-pyrazole-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

337.97635 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.98363 157.8
[M+Na]+ 360.96557 159.1
[M-H]- 336.96907 151.2
[M+NH4]+ 356.01017 169.6
[M+K]+ 376.93951 163.6
[M+H-H2O]+ 320.97361 147.4
[M+HCOO]- 382.97455 173.1
[M+CH3COO]- 396.99020 194.3
[M+Na-2H]- 358.95102 147.2
[M]+ 337.97580 158.6
[M]- 337.97690 158.6
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

patents stripe