CID 6452319

Einecs 256-901-6

Structural Information

Molecular Formula

C₂₁H₂₆Cl₂O₂

SMILES

CC1=C(C(=CC(=C1CC2=C(C=C(C(=C2C)Cl)C(C)C)O)O)C(C)C)Cl

InChI

InChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(24)16(12(5)20(14)22)7-17-13(6)21(23)15(11(3)4)9-19(17)25/h8-11,24-25H,7H2,1-6H3

InChIKey

XNZXHUFTLHPYJI-UHFFFAOYSA-N

Compound name

4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 380.13098 Da
Monoisotopic Mass: 7.4
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]+	381.138256	184.8
[M+Na]+	403.120198	195.3
[M-H]-	379.123704	189.4
[M+NH4]+	398.164803	198.6
[M+K]+	419.094138	188.0
[M+H-H2O]+	363.128240	180.4
[M+HCOO]-	425.129181	192.9
[M+CH3COO]-	439.144831	221.2
[M+Na-2H]-	401.105646	179.6
[M]+	380.13043142	191.3
[M]-	380.13152858	191.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.