CID 6482000

119192-09-5

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C1=CC(=CC=C1CN2C=NC=N2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7H,5H2
InChIKey
NVRYCUYVBBCXHT-UHFFFAOYSA-N
Compound name
1-[(4-nitrophenyl)methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

204.06473 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07201 140.3
[M+Na]+ 227.05395 148.3
[M-H]- 203.05745 143.7
[M+NH4]+ 222.09855 155.9
[M+K]+ 243.02789 141.7
[M+H-H2O]+ 187.06199 135.8
[M+HCOO]- 249.06293 164.3
[M+CH3COO]- 263.07858 177.8
[M+Na-2H]- 225.03940 149.5
[M]+ 204.06418 138.8
[M]- 204.06528 138.8
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