CID 12444627

Urushiol ii

Structural Information

Molecular Formula

C₂₁H₃₄O₂

SMILES

CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)O

InChI

InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h7-8,15,17-18,22-23H,2-6,9-14,16H2,1H3/b8-7-

InChIKey

GWOCLAPCXDOJRL-FPLPWBNLSA-N

Compound name

3-[(Z)-pentadec-8-enyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 56
Patents: 318.2559 Da
Monoisotopic Mass: 8.1
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]+	319.26318	184.0
[M+Na]+	341.24512	187.6
[M-H]-	317.24862	183.2
[M+NH4]+	336.28972	197.6
[M+K]+	357.21906	181.4
[M+H-H2O]+	301.25316	176.8
[M+HCOO]-	363.25410	202.2
[M+CH3COO]-	377.26975	207.1
[M+Na-2H]-	339.23057	183.4
[M]+	318.25535	187.4
[M]-	318.25645	187.4

Literature stripe

literature stripe

Patent stripe

patents stripe