CID 162345356

Ns00133348

Structural Information

Molecular Formula
C12H12ClN3O2
SMILES
CN(C)C1(C(=NN(C1=O)C2=CC=CC=C2)C=O)Cl
InChI
InChI=1S/C12H12ClN3O2/c1-15(2)12(13)10(8-17)14-16(11(12)18)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey
NYETYQHSRKBLBD-UHFFFAOYSA-N
Compound name
4-chloro-4-(dimethylamino)-5-oxo-1-phenylpyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0618 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.069076 154.7
[M+Na]+ 288.051018 165.2
[M-H]- 264.054524 160.9
[M+NH4]+ 283.095623 173.8
[M+K]+ 304.024958 161.6
[M+H-H2O]+ 248.059060 147.4
[M+HCOO]- 310.060001 174.3
[M+CH3COO]- 324.075651 199.0
[M+Na-2H]- 286.036466 158.8
[M]+ 265.06125142 158.9
[M]- 265.06234858 158.9
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.