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 150.1
[M+Na]+ 256.10564 158.6
[M-H]- 232.10914 155.1
[M+NH4]+ 251.15024 168.6
[M+K]+ 272.07958 152.0
[M+H-H2O]+ 216.11368 147.3
[M+HCOO]- 278.11462 173.1
[M+CH3COO]- 292.13027 186.0
[M+Na-2H]- 254.09109 156.5
[M]+ 233.11587 149.0
[M]- 233.11697 149.0
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.