CID 4651438

5920-38-7

Structural Information

Molecular Formula
C12H15N3O2
SMILES
CC1=NN(C(C1)(C)C)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O2/c1-9-8-12(2,3)14(13-9)10-4-6-11(7-5-10)15(16)17/h4-7H,8H2,1-3H3
InChIKey
QUZXIHSRSLIMTJ-UHFFFAOYSA-N
Compound name
3,5,5-trimethyl-1-(4-nitrophenyl)-4H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.11642 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.12370 150.7
[M+Na]+ 256.10564 164.3
[M+NH4]+ 251.15024 159.8
[M+K]+ 272.07958 160.6
[M-H]- 232.10914 154.6
[M+Na-2H]- 254.09109 158.9
[M]+ 233.11587 153.7
[M]- 233.11697 153.7
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.