CID 13171053

3-(4-methoxyphenyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C9H9N3O
SMILES
COC1=CC=C(C=C1)C2=NC=NN2
InChI
InChI=1S/C9H9N3O/c1-13-8-4-2-7(3-5-8)9-10-6-11-12-9/h2-6H,1H3,(H,10,11,12)
InChIKey
JOSYKZQNBMKHRX-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

175.07455 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 135.2
[M+Na]+ 198.06377 144.5
[M-H]- 174.06727 137.0
[M+NH4]+ 193.10837 152.3
[M+K]+ 214.03771 141.1
[M+H-H2O]+ 158.07181 126.7
[M+HCOO]- 220.07275 156.8
[M+CH3COO]- 234.08840 148.2
[M+Na-2H]- 196.04922 142.1
[M]+ 175.07400 134.8
[M]- 175.07510 134.8
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