CID 375566

Nsc655354

Structural Information

Molecular Formula
C12H19IN4O6
SMILES
C1=C(C(=NN1CC(=O)NCC(CO)O)C(=O)NCC(CO)O)I
InChI
InChI=1S/C12H19IN4O6/c13-9-3-17(4-10(22)14-1-7(20)5-18)16-11(9)12(23)15-2-8(21)6-19/h3,7-8,18-21H,1-2,4-6H2,(H,14,22)(H,15,23)
InChIKey
AYQSTUAFJLIQME-UHFFFAOYSA-N
Compound name
N-(2,3-dihydroxypropyl)-1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-4-iodopyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.03494 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.04222 193.6
[M+Na]+ 465.02416 189.2
[M-H]- 441.02766 183.0
[M+NH4]+ 460.06876 198.1
[M+K]+ 480.99810 193.6
[M+H-H2O]+ 425.03220 181.8
[M+HCOO]- 487.03314 203.7
[M+CH3COO]- 501.04879 212.6
[M+Na-2H]- 463.00961 178.4
[M]+ 442.03439 189.7
[M]- 442.03549 189.7
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.