CID 7256

3,4-dichlorotoluene

Structural Information

Molecular Formula
C7H6Cl2
SMILES
CC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKey
WYUIWKFIFOJVKW-UHFFFAOYSA-N
Compound name
1,2-dichloro-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

6569
Patents

159.98465 Da
Monoisotopic Mass

4.0
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

literature stripe

Patent stripe

patents stripe