CID 3007409

104941-10-8

Structural Information

Molecular Formula
C12H10ClN3O
SMILES
C=C(CN1C=NC=N1)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H10ClN3O/c1-9(6-16-8-14-7-15-16)12(17)10-2-4-11(13)5-3-10/h2-5,7-8H,1,6H2
InChIKey
YFCUEDBAIIKNIQ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-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

247.05124 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.05852 152.7
[M+Na]+ 270.04046 161.7
[M-H]- 246.04396 155.4
[M+NH4]+ 265.08506 168.1
[M+K]+ 286.01440 156.6
[M+H-H2O]+ 230.04850 143.8
[M+HCOO]- 292.04944 168.4
[M+CH3COO]- 306.06509 191.0
[M+Na-2H]- 268.02591 155.6
[M]+ 247.05069 154.5
[M]- 247.05179 154.5
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

No patent data available for this compound.