CID 30580

M-cresol, 4,4'-(2,2,2-trichloroethylidene)di-

Structural Information

Molecular Formula
C16H15Cl3O2
SMILES
CC1=C(C=CC(=C1)O)C(C2=C(C=C(C=C2)O)C)C(Cl)(Cl)Cl
InChI
InChI=1S/C16H15Cl3O2/c1-9-7-11(20)3-5-13(9)15(16(17,18)19)14-6-4-12(21)8-10(14)2/h3-8,15,20-21H,1-2H3
InChIKey
BKCWHEIYUYYYHA-UHFFFAOYSA-N
Compound name
3-methyl-4-[2,2,2-trichloro-1-(4-hydroxy-2-methylphenyl)ethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.01376 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.02104 170.8
[M+Na]+ 367.00298 180.6
[M-H]- 343.00648 174.0
[M+NH4]+ 362.04758 185.1
[M+K]+ 382.97692 173.2
[M+H-H2O]+ 327.01102 167.1
[M+HCOO]- 389.01196 174.7
[M+CH3COO]- 403.02761 205.4
[M+Na-2H]- 364.98843 171.8
[M]+ 344.01321 174.2
[M]- 344.01431 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.