CID 53242307

4-ethyl-1-(4-nitrophenyl)-1h-1,2,3-triazole

Structural Information

Molecular Formula
C10H10N4O2
SMILES
CCC1=CN(N=N1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H10N4O2/c1-2-8-7-13(12-11-8)9-3-5-10(6-4-9)14(15)16/h3-7H,2H2,1H3
InChIKey
NSFJULHTFQSZNS-UHFFFAOYSA-N
Compound name
4-ethyl-1-(4-nitrophenyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.08037 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.087646 145.2
[M+Na]+ 241.069588 153.7
[M-H]- 217.073094 148.8
[M+NH4]+ 236.114193 160.6
[M+K]+ 257.043528 146.8
[M+H-H2O]+ 201.077630 140.8
[M+HCOO]- 263.078571 168.9
[M+CH3COO]- 277.094221 181.9
[M+Na-2H]- 239.055036 153.2
[M]+ 218.07982142 144.4
[M]- 218.08091858 144.4
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.