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

8
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 149.7
[M+Na]+ 259.07294 159.5
[M-H]- 235.07644 152.8
[M+NH4]+ 254.11754 170.1
[M+K]+ 275.04688 153.8
[M+H-H2O]+ 219.08098 143.2
[M+HCOO]- 281.08192 167.1
[M+CH3COO]- 295.09757 162.1
[M+Na-2H]- 257.05839 159.6
[M]+ 236.08317 151.3
[M]- 236.08427 151.3
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.