CID 15163316

3-tert-butyl-5-chloro-1-phenyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C14H15ClN2O
SMILES
CC(C)(C)C1=NN(C(=C1C=O)Cl)C2=CC=CC=C2
InChI
InChI=1S/C14H15ClN2O/c1-14(2,3)12-11(9-18)13(15)17(16-12)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKey
IPSTWTNQUVRVPI-UHFFFAOYSA-N
Compound name
3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

262.08728 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.094556 160.1
[M+Na]+ 285.076498 170.9
[M-H]- 261.080004 164.8
[M+NH4]+ 280.121103 177.4
[M+K]+ 301.050438 165.5
[M+H-H2O]+ 245.084540 152.7
[M+HCOO]- 307.085481 176.6
[M+CH3COO]- 321.101131 195.3
[M+Na-2H]- 283.061946 163.5
[M]+ 262.08673142 164.1
[M]- 262.08782858 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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