CID 479689

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

Structural Information

Molecular Formula
C8H12IN3O4
SMILES
C1=C(C(=NN1COC(CO)CO)C(=O)N)I
InChI
InChI=1S/C8H12IN3O4/c9-6-1-12(11-7(6)8(10)15)4-16-5(2-13)3-14/h1,5,13-14H,2-4H2,(H2,10,15)
InChIKey
KSUGKLUELNBKSY-UHFFFAOYSA-N
Compound name
1-(1,3-dihydroxypropan-2-yloxymethyl)-4-iodopyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.98724 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.99452 163.9
[M+Na]+ 363.97646 163.6
[M-H]- 339.97996 155.5
[M+NH4]+ 359.02106 174.0
[M+K]+ 379.95040 167.8
[M+H-H2O]+ 323.98450 153.0
[M+HCOO]- 385.98544 178.0
[M+CH3COO]- 400.00109 195.6
[M+Na-2H]- 361.96191 152.1
[M]+ 340.98669 161.4
[M]- 340.98779 161.4
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.