CID 5483563

10187-90-3

Structural Information

Molecular Formula
C9H11N5O3
SMILES
CCCNC1=NNC(=N1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C9H11N5O3/c1-2-5-10-9-11-8(12-13-9)6-3-4-7(17-6)14(15)16/h3-4H,2,5H2,1H3,(H2,10,11,12,13)
InChIKey
ZLNLRWHLKXFYMC-UHFFFAOYSA-N
Compound name
5-(5-nitrofuran-2-yl)-N-propyl-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.08618 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.093456 147.1
[M+Na]+ 260.075398 155.0
[M-H]- 236.078904 150.7
[M+NH4]+ 255.120003 161.1
[M+K]+ 276.049338 149.1
[M+H-H2O]+ 220.083440 143.0
[M+HCOO]- 282.084381 171.9
[M+CH3COO]- 296.100031 183.2
[M+Na-2H]- 258.060846 155.2
[M]+ 237.08563142 147.3
[M]- 237.08672858 147.3
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.