CID 82365535

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

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CC(C)(C)C1=CC=C(C=C1)N2C=C(C=N2)C(=O)O
InChI
InChI=1S/C14H16N2O2/c1-14(2,3)11-4-6-12(7-5-11)16-9-10(8-15-16)13(17)18/h4-9H,1-3H3,(H,17,18)
InChIKey
LWHUBDCPRHXSBA-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

244.12119 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.128466 156.4
[M+Na]+ 267.110408 164.7
[M-H]- 243.113914 159.8
[M+NH4]+ 262.155013 172.4
[M+K]+ 283.084348 161.4
[M+H-H2O]+ 227.118450 149.0
[M+HCOO]- 289.119391 175.5
[M+CH3COO]- 303.135041 190.7
[M+Na-2H]- 265.095856 159.7
[M]+ 244.12064142 157.2
[M]- 244.12173858 157.2
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

patents stripe