CID 13401332

95380-39-5

Structural Information

Molecular Formula
C18H27N3O3
SMILES
C1CCN(CC1)CC2=CC(=CC(=C2O)CN3CCCCC3)[N+](=O)[O-]
InChI
InChI=1S/C18H27N3O3/c22-18-15(13-19-7-3-1-4-8-19)11-17(21(23)24)12-16(18)14-20-9-5-2-6-10-20/h11-12,22H,1-10,13-14H2
InChIKey
AAQOBIIXOXQVSW-UHFFFAOYSA-N
Compound name
4-nitro-2,6-bis(piperidin-1-ylmethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.20523 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.21251 181.1
[M+Na]+ 356.19445 181.3
[M-H]- 332.19795 184.6
[M+NH4]+ 351.23905 189.4
[M+K]+ 372.16839 172.7
[M+H-H2O]+ 316.20249 174.7
[M+HCOO]- 378.20343 193.7
[M+CH3COO]- 392.21908 202.0
[M+Na-2H]- 354.17990 182.6
[M]+ 333.20468 170.7
[M]- 333.20578 170.7
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.