CID 8368

2,6-dichlorotoluene

Structural Information

Molecular Formula
C7H6Cl2
SMILES
CC1=C(C=CC=C1Cl)Cl
InChI
InChI=1S/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
InChIKey
DMEDNTFWIHCBRK-UHFFFAOYSA-N
Compound name
1,3-dichloro-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

15842
Patents

159.98465 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.99193 125.3
[M+Na]+ 182.97387 136.6
[M-H]- 158.97737 128.9
[M+NH4]+ 178.01847 148.0
[M+K]+ 198.94781 131.8
[M+H-H2O]+ 142.98191 122.3
[M+HCOO]- 204.98285 140.8
[M+CH3COO]- 218.99850 176.5
[M+Na-2H]- 180.95932 132.1
[M]+ 159.98410 128.1
[M]- 159.98520 128.1
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.