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]+ 290.113536 164.0
[M+Na]+ 312.095478 171.3
[M-H]- 288.098984 168.0
[M+NH4]+ 307.140083 177.3
[M+K]+ 328.069418 164.4
[M+H-H2O]+ 272.103520 161.1
[M+HCOO]- 334.104461 184.2
[M+CH3COO]- 348.120111 192.9
[M+Na-2H]- 310.080926 169.4
[M]+ 289.10571142 163.6
[M]- 289.10680858 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.