CID 71878

Biclotymol

Structural Information

Molecular Formula
C21H26Cl2O2
SMILES
CC1=C(C=C(C(=C1CC2=C(C(=CC(=C2C)Cl)C(C)C)O)O)C(C)C)Cl
InChI
InChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(22)12(5)16(20(14)24)7-17-13(6)19(23)9-15(11(3)4)21(17)25/h8-11,24-25H,7H2,1-6H3
InChIKey
HNOOXWDWUSLXOB-UHFFFAOYSA-N
Compound name
4-chloro-2-[(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)methyl]-3-methyl-6-propan-2-ylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

166
Patents

380.13098 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe