CID 104988

1-pyrenol, 6-nitro-

Structural Information

Molecular Formula
C16H9NO3
SMILES
C1=CC2=C(C=CC3=C2C4=C1C=CC(=C4C=C3)O)[N+](=O)[O-]
InChI
InChI=1S/C16H9NO3/c18-14-8-4-10-1-5-11-13(17(19)20)7-3-9-2-6-12(14)16(10)15(9)11/h1-8,18H
InChIKey
MAVZUIFIVMZYMX-UHFFFAOYSA-N
Compound name
6-nitropyren-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

2
Patents

263.05826 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.065536 153.4
[M+Na]+ 286.047478 162.2
[M-H]- 262.050984 157.8
[M+NH4]+ 281.092083 172.0
[M+K]+ 302.021418 153.4
[M+H-H2O]+ 246.055520 150.5
[M+HCOO]- 308.056461 174.3
[M+CH3COO]- 322.072111 193.8
[M+Na-2H]- 284.032926 165.7
[M]+ 263.05771142 155.6
[M]- 263.05880858 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe