CID 3007410

108664-38-6

Structural Information

Molecular Formula
C13H13N3O2
SMILES
COC1=CC=C(C=C1)C(=O)C(=C)CN2C=NC=N2
InChI
InChI=1S/C13H13N3O2/c1-10(7-16-9-14-8-15-16)13(17)11-3-5-12(18-2)6-4-11/h3-6,8-9H,1,7H2,2H3
InChIKey
LSMAOAXPPAMNHA-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.10077 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10805 154.2
[M+Na]+ 266.08999 161.9
[M-H]- 242.09349 157.0
[M+NH4]+ 261.13459 168.8
[M+K]+ 282.06393 158.9
[M+H-H2O]+ 226.09803 144.8
[M+HCOO]- 288.09897 174.5
[M+CH3COO]- 302.11462 192.3
[M+Na-2H]- 264.07544 157.1
[M]+ 243.10022 155.8
[M]- 243.10132 155.8
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

No patent data available for this compound.