CID 3006927

N-butyl-1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-[1,2,4]triazole-3-carboxamidine

Structural Information

Molecular Formula
C12H21N5O4
SMILES
CCCCN=C(C1=NN(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
InChI
InChI=1S/C12H21N5O4/c1-2-3-4-14-10(13)11-15-6-17(16-11)12-9(20)8(19)7(5-18)21-12/h6-9,12,18-20H,2-5H2,1H3,(H2,13,14)/t7-,8-,9-,12-/m1/s1
InChIKey
OFTZWLYGPKNBJC-MFYTUXHUSA-N
Compound name
N'-butyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.15936 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.16664 169.2
[M+Na]+ 322.14858 174.7
[M-H]- 298.15208 170.2
[M+NH4]+ 317.19318 180.5
[M+K]+ 338.12252 173.0
[M+H-H2O]+ 282.15662 160.7
[M+HCOO]- 344.15756 186.3
[M+CH3COO]- 358.17321 202.9
[M+Na-2H]- 320.13403 167.4
[M]+ 299.15881 168.1
[M]- 299.15991 168.1
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.