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

68
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

literature stripe

Patent stripe

patents stripe