CID 83402067

2-chloro-3-(chloromethyl)-4-fluoro-1-methylbenzene

Structural Information

Molecular Formula
C8H7Cl2F
SMILES
CC1=C(C(=C(C=C1)F)CCl)Cl
InChI
InChI=1S/C8H7Cl2F/c1-5-2-3-7(11)6(4-9)8(5)10/h2-3H,4H2,1H3
InChIKey
DAEWHILYZKGPNZ-UHFFFAOYSA-N
Compound name
3-chloro-2-(chloromethyl)-1-fluoro-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.99089 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.99817 131.3
[M+Na]+ 214.98011 143.1
[M-H]- 190.98361 133.6
[M+NH4]+ 210.02471 152.9
[M+K]+ 230.95405 137.6
[M+H-H2O]+ 174.98815 127.3
[M+HCOO]- 236.98909 145.4
[M+CH3COO]- 251.00474 183.2
[M+Na-2H]- 212.96556 136.3
[M]+ 191.99034 133.8
[M]- 191.99144 133.8
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.