CID 6439522

Tapinarof

Structural Information

Molecular Formula

C₁₇H₁₈O₂

SMILES

CC(C)C1=C(C=C(C=C1O)/C=C/C2=CC=CC=C2)O

InChI

InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+

InChIKey

ZISJNXNHJRQYJO-CMDGGOBGSA-N

Compound name

5-[(E)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 92
References: 931
Patents: 254.13068 Da
Monoisotopic Mass: 4.6
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]+	255.13796	159.3
[M+Na]+	277.11990	166.6
[M-H]-	253.12340	163.6
[M+NH4]+	272.16450	175.3
[M+K]+	293.09384	161.3
[M+H-H2O]+	237.12794	152.6
[M+HCOO]-	299.12888	179.3
[M+CH3COO]-	313.14453	192.9
[M+Na-2H]-	275.10535	161.5
[M]+	254.13013	158.4
[M]-	254.13123	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe