CID 151315

Trans-4,5-dihydro-4,5-dihydroxypyrene

Structural Information

Molecular Formula
C16H12O2
SMILES
C1=CC2=C3C(=C1)[C@@H]([C@H](C4=CC=CC(=C43)C=C2)O)O
InChI
InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16-/m0/s1
InChIKey
NIUGQCSXPHANNG-HOTGVXAUSA-N
Compound name
(4S,5S)-4,5-dihydropyrene-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

236.08372 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09100 148.5
[M+Na]+ 259.07294 165.6
[M+NH4]+ 254.11754 159.7
[M+K]+ 275.04688 156.6
[M-H]- 235.07644 152.5
[M+Na-2H]- 257.05839 155.1
[M]+ 236.08317 152.4
[M]- 236.08427 152.4
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