CID 29281471

1-benzyl-5-propyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CCCC1=C(C=NN1CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H16N2O2/c1-2-6-13-12(14(17)18)9-15-16(13)10-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,17,18)
InChIKey
WEBMWSSPANUKIO-UHFFFAOYSA-N
Compound name
1-benzyl-5-propylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

244.12119 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.128466 155.9
[M+Na]+ 267.110408 163.7
[M-H]- 243.113914 158.9
[M+NH4]+ 262.155013 171.7
[M+K]+ 283.084348 159.8
[M+H-H2O]+ 227.118450 147.7
[M+HCOO]- 289.119391 176.6
[M+CH3COO]- 303.135041 191.0
[M+Na-2H]- 265.095856 158.3
[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