CID 479688

4-iodo-3-methoxycarbonyl-1-[(1,3-dihydroxy-2-propoxy)methyl]pyrazole

Structural Information

Molecular Formula
C9H13IN2O5
SMILES
COC(=O)C1=NN(C=C1I)COC(CO)CO
InChI
InChI=1S/C9H13IN2O5/c1-16-9(15)8-7(10)2-12(11-8)5-17-6(3-13)4-14/h2,6,13-14H,3-5H2,1H3
InChIKey
UCSYBDOVLQJIME-UHFFFAOYSA-N
Compound name
methyl 1-(1,3-dihydroxypropan-2-yloxymethyl)-4-iodopyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.9869 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.99418 164.5
[M+Na]+ 378.97612 164.7
[M-H]- 354.97962 156.5
[M+NH4]+ 374.02072 174.8
[M+K]+ 394.95006 169.6
[M+H-H2O]+ 338.98416 153.9
[M+HCOO]- 400.98510 178.2
[M+CH3COO]- 415.00075 195.5
[M+Na-2H]- 376.96157 153.2
[M]+ 355.98635 165.5
[M]- 355.98745 165.5
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.