CID 133207

5-tridecylpyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C17H30N2O2
SMILES
CCCCCCCCCCCCCC1=CC(=NN1)C(=O)O
InChI
InChI=1S/C17H30N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-14-16(17(20)21)19-18-15/h14H,2-13H2,1H3,(H,18,19)(H,20,21)
InChIKey
NHYZZXXJWKXULT-UHFFFAOYSA-N
Compound name
5-tridecyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

294.23074 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.23802 177.0
[M+Na]+ 317.21996 180.7
[M-H]- 293.22346 173.6
[M+NH4]+ 312.26456 190.1
[M+K]+ 333.19390 176.0
[M+H-H2O]+ 277.22800 168.6
[M+HCOO]- 339.22894 193.5
[M+CH3COO]- 353.24459 200.6
[M+Na-2H]- 315.20541 175.6
[M]+ 294.23019 179.6
[M]- 294.23129 179.6
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