CID 52911101

88860-93-9

Structural Information

Molecular Formula
C12H13N3O2
SMILES
CC(=O)C1=CN(N=N1)CC2=CC=C(C=C2)OC
InChI
InChI=1S/C12H13N3O2/c1-9(16)12-8-15(14-13-12)7-10-3-5-11(17-2)6-4-10/h3-6,8H,7H2,1-2H3
InChIKey
VHXPTFXKTYPGTA-UHFFFAOYSA-N
Compound name
1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

231.10077 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.108046 150.5
[M+Na]+ 254.089988 159.7
[M-H]- 230.093494 153.8
[M+NH4]+ 249.134593 166.2
[M+K]+ 270.063928 157.0
[M+H-H2O]+ 214.098030 141.5
[M+HCOO]- 276.098971 172.0
[M+CH3COO]- 290.114621 190.4
[M+Na-2H]- 252.075436 154.4
[M]+ 231.10022142 153.5
[M]- 231.10131858 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe