CID 3350092

5-(4-tert-butylphenyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NNC(=C2)C(=O)O
InChI
InChI=1S/C14H16N2O2/c1-14(2,3)10-6-4-9(5-7-10)11-8-12(13(17)18)16-15-11/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKey
YKSQTHUPPONYBR-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

244.12119 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12847 157.0
[M+Na]+ 267.11041 164.9
[M-H]- 243.11391 159.1
[M+NH4]+ 262.15501 172.4
[M+K]+ 283.08435 160.7
[M+H-H2O]+ 227.11845 149.9
[M+HCOO]- 289.11939 174.6
[M+CH3COO]- 303.13504 188.3
[M+Na-2H]- 265.09586 159.9
[M]+ 244.12064 156.0
[M]- 244.12174 156.0
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

patents stripe