CID 2757297

817172-32-0

Structural Information

Molecular Formula
C14H15N3O4
SMILES
CC(C)(C)C1=CC(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H15N3O4/c1-14(2,3)12-8-11(13(18)19)15-16(12)9-4-6-10(7-5-9)17(20)21/h4-8H,1-3H3,(H,18,19)
InChIKey
MFOFKFVQHJRCSW-UHFFFAOYSA-N
Compound name
5-tert-butyl-1-(4-nitrophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.10626 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.11354 162.2
[M+Na]+ 312.09548 174.0
[M+NH4]+ 307.14008 167.5
[M+K]+ 328.06942 174.9
[M-H]- 288.09898 163.7
[M+Na-2H]- 310.08093 167.4
[M]+ 289.10571 164.0
[M]- 289.10681 164.0
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

No patent data available for this compound.