CID 2748718

113934-26-2

Structural Information

Molecular Formula
C9H6N4O3
SMILES
C1=CC(=CC=C1N2C=C(N=N2)C=O)[N+](=O)[O-]
InChI
InChI=1S/C9H6N4O3/c14-6-7-5-12(11-10-7)8-1-3-9(4-2-8)13(15)16/h1-6H
InChIKey
YGHWZZLJKCSTCA-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)triazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

218.04399 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.05127 142.7
[M+Na]+ 241.03321 151.7
[M-H]- 217.03671 146.5
[M+NH4]+ 236.07781 157.8
[M+K]+ 257.00715 144.9
[M+H-H2O]+ 201.04125 138.3
[M+HCOO]- 263.04219 167.0
[M+CH3COO]- 277.05784 179.9
[M+Na-2H]- 239.01866 151.3
[M]+ 218.04344 142.1
[M]- 218.04454 142.1
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

patents stripe