CID 168354692

Hyyigmfvsgbigr-uhfffaoysa-n

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

C1=CC2=C3C4C(C=C(C=C4C=C2)O)C(C(C3=C1)O)O

InChI

InChI=1S/C16H14O3/c17-10-6-9-5-4-8-2-1-3-11-13(8)14(9)12(7-10)16(19)15(11)18/h1-7,12,14-19H

InChIKey

HYYIGMFVSGBIGR-UHFFFAOYSA-N

Compound name

3a,4,5,10b-tetrahydropyrene-2,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.0943 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	255.101576	155.0
[M+Na]+	277.083518	163.1
[M-H]-	253.087024	156.2
[M+NH4]+	272.128123	173.9
[M+K]+	293.057458	157.7
[M+H-H2O]+	237.091560	148.8
[M+HCOO]-	299.092501	168.1
[M+CH3COO]-	313.108151	165.8
[M+Na-2H]-	275.068966	161.9
[M]+	254.09375142	153.8
[M]-	254.09484858	153.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.