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]+ 345.021036 170.8
[M+Na]+ 367.002978 180.6
[M-H]- 343.006484 174.0
[M+NH4]+ 362.047583 185.1
[M+K]+ 382.976918 173.2
[M+H-H2O]+ 327.011020 167.1
[M+HCOO]- 389.011961 174.7
[M+CH3COO]- 403.027611 205.4
[M+Na-2H]- 364.988426 171.8
[M]+ 344.01321142 174.2
[M]- 344.01430858 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.