CID 3007375

104940-91-2

Structural Information

Molecular Formula
C12H11N3O
SMILES
CC1=CC=C(C=C1)C(=O)C(=C)N2C=NC=N2
InChI
InChI=1S/C12H11N3O/c1-9-3-5-11(6-4-9)12(16)10(2)15-8-13-7-14-15/h3-8H,2H2,1H3
InChIKey
XHRBNXOROUSHMG-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

213.09021 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.097486 146.6
[M+Na]+ 236.079428 155.0
[M-H]- 212.082934 149.7
[M+NH4]+ 231.124033 162.6
[M+K]+ 252.053368 151.6
[M+H-H2O]+ 196.087470 137.7
[M+HCOO]- 258.088411 167.1
[M+CH3COO]- 272.104061 187.3
[M+Na-2H]- 234.064876 150.1
[M]+ 213.08966142 146.5
[M]- 213.09075858 146.5
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