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]+ 219.08765 145.2
[M+Na]+ 241.06959 153.7
[M-H]- 217.07309 148.8
[M+NH4]+ 236.11419 160.6
[M+K]+ 257.04353 146.8
[M+H-H2O]+ 201.07763 140.8
[M+HCOO]- 263.07857 168.9
[M+CH3COO]- 277.09422 181.9
[M+Na-2H]- 239.05504 153.2
[M]+ 218.07982 144.4
[M]- 218.08092 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.