CID 1506872

400877-62-5

Structural Information

Molecular Formula
C16H15N3O2
SMILES
CC1=C(C(=NN1CC2=CC=CC3=CC=CC=C32)C)[N+](=O)[O-]
InChI
InChI=1S/C16H15N3O2/c1-11-16(19(20)21)12(2)18(17-11)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10H2,1-2H3
InChIKey
INUUTXPMSJHREG-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-(naphthalen-1-ylmethyl)-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.11642 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12370 162.4
[M+Na]+ 304.10564 179.2
[M+NH4]+ 299.15024 170.8
[M+K]+ 320.07958 175.4
[M-H]- 280.10914 167.9
[M+Na-2H]- 302.09109 170.9
[M]+ 281.11587 166.4
[M]- 281.11697 166.4
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.