CID 5276264

[1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethyl-3-furyl)methanone

Structural Information

Molecular Formula
C15H12ClN3O2
SMILES
CC1=COC(=C1C(=O)C2=CN(N=N2)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C15H12ClN3O2/c1-9-8-21-10(2)14(9)15(20)13-7-19(18-17-13)12-5-3-11(16)4-6-12/h3-8H,1-2H3
InChIKey
IBVVHOQKJOCSMS-UHFFFAOYSA-N
Compound name
[1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.0618 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06908 166.3
[M+Na]+ 324.05102 178.8
[M-H]- 300.05452 174.5
[M+NH4]+ 319.09562 180.6
[M+K]+ 340.02496 174.2
[M+H-H2O]+ 284.05906 157.5
[M+HCOO]- 346.06000 184.4
[M+CH3COO]- 360.07565 179.4
[M+Na-2H]- 322.03647 167.2
[M]+ 301.06125 173.3
[M]- 301.06235 173.3
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.