CID 323642

60354-20-3

Structural Information

Molecular Formula
C14H12ClN3O2
SMILES
CC1=C(C(=NN1C(=O)C)C)C2=C3C=C(C=CC3=NO2)Cl
InChI
InChI=1S/C14H12ClN3O2/c1-7-13(8(2)18(16-7)9(3)19)14-11-6-10(15)4-5-12(11)17-20-14/h4-6H,1-3H3
InChIKey
RNPSGZSUQLQRQC-UHFFFAOYSA-N
Compound name
1-[4-(5-chloro-2,1-benzoxazol-3-yl)-3,5-dimethylpyrazol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.0618 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06908 164.7
[M+Na]+ 312.05102 178.7
[M-H]- 288.05452 171.0
[M+NH4]+ 307.09562 181.3
[M+K]+ 328.02496 174.3
[M+H-H2O]+ 272.05906 157.3
[M+HCOO]- 334.06000 181.7
[M+CH3COO]- 348.07565 178.2
[M+Na-2H]- 310.03647 165.9
[M]+ 289.06125 173.0
[M]- 289.06235 173.0
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

No patent data available for this compound.