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 164.0
[M+Na]+ 312.09548 171.3
[M-H]- 288.09898 168.0
[M+NH4]+ 307.14008 177.3
[M+K]+ 328.06942 164.4
[M+H-H2O]+ 272.10352 161.1
[M+HCOO]- 334.10446 184.2
[M+CH3COO]- 348.12011 192.9
[M+Na-2H]- 310.08093 169.4
[M]+ 289.10571 163.6
[M]- 289.10681 163.6
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.