CID 11084390

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

Structural Information

Molecular Formula
C9H9N3O
SMILES
COC1=CC=C(C=C1)N2C=NC=N2
InChI
InChI=1S/C9H9N3O/c1-13-9-4-2-8(3-5-9)12-7-10-6-11-12/h2-7H,1H3
InChIKey
HXCCOAUMJBFQCC-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

175.07455 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.081826 134.6
[M+Na]+ 198.063768 144.3
[M-H]- 174.067274 137.7
[M+NH4]+ 193.108373 152.4
[M+K]+ 214.037708 141.9
[M+H-H2O]+ 158.071810 125.8
[M+HCOO]- 220.072751 157.7
[M+CH3COO]- 234.088401 148.3
[M+Na-2H]- 196.049216 141.9
[M]+ 175.07400142 136.0
[M]- 175.07509858 136.0
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