CID 479692

4-iodo-3-methoxycarbonyl-1-(2',3'-dideoxy-.alpha.-d-glycero-pentofuranosyl)pyrazole

Structural Information

Molecular Formula
C10H13IN2O4
SMILES
COC(=O)C1=NN(C=C1I)[C@@H]2CC[C@H](O2)CO
InChI
InChI=1S/C10H13IN2O4/c1-16-10(15)9-7(11)4-13(12-9)8-3-2-6(5-14)17-8/h4,6,8,14H,2-3,5H2,1H3/t6-,8-/m0/s1
InChIKey
NBALOLHJGUKCBE-XPUUQOCRSA-N
Compound name
methyl 1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.992 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.99928 160.1
[M+Na]+ 374.98122 160.9
[M-H]- 350.98472 157.1
[M+NH4]+ 370.02582 171.7
[M+K]+ 390.95516 166.2
[M+H-H2O]+ 334.98926 150.0
[M+HCOO]- 396.99020 174.3
[M+CH3COO]- 411.00585 195.9
[M+Na-2H]- 372.96667 148.5
[M]+ 351.99145 159.2
[M]- 351.99255 159.2
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.