CID 20452

Methylchlor

Structural Information

Molecular Formula
C16H15Cl3
SMILES
CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(Cl)(Cl)Cl
InChI
InChI=1S/C16H15Cl3/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3
InChIKey
OEMKCHJUXPTUHW-UHFFFAOYSA-N
Compound name
1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

83
Patents

312.02393 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.03121 167.0
[M+Na]+ 335.01315 176.1
[M-H]- 311.01665 171.8
[M+NH4]+ 330.05775 183.3
[M+K]+ 350.98709 168.6
[M+H-H2O]+ 295.02119 161.9
[M+HCOO]- 357.02213 173.0
[M+CH3COO]- 371.03778 204.1
[M+Na-2H]- 332.99860 169.6
[M]+ 312.02338 170.2
[M]- 312.02448 170.2
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.