CID 76402

3,6-bis(chloromethyl)durene

Structural Information

Molecular Formula
C12H16Cl2
SMILES
CC1=C(C(=C(C(=C1CCl)C)C)CCl)C
InChI
InChI=1S/C12H16Cl2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h5-6H2,1-4H3
InChIKey
PGFAKOSRZYDFLR-UHFFFAOYSA-N
Compound name
1,4-bis(chloromethyl)-2,3,5,6-tetramethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

137
Patents

230.06291 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.07019 146.4
[M+Na]+ 253.05213 158.3
[M-H]- 229.05563 150.2
[M+NH4]+ 248.09673 167.2
[M+K]+ 269.02607 152.4
[M+H-H2O]+ 213.06017 143.2
[M+HCOO]- 275.06111 160.2
[M+CH3COO]- 289.07676 194.7
[M+Na-2H]- 251.03758 148.5
[M]+ 230.06236 152.1
[M]- 230.06346 152.1
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