CID 606767

1,3-bis(chloromethyl)-2,4,5,6-tetramethylbenzene

Structural Information

Molecular Formula
C12H16Cl2
SMILES
CC1=C(C(=C(C(=C1C)CCl)C)CCl)C
InChI
InChI=1S/C12H16Cl2/c1-7-8(2)11(5-13)10(4)12(6-14)9(7)3/h5-6H2,1-4H3
InChIKey
YTRQKFPYZHBXPV-UHFFFAOYSA-N
Compound name
1,3-bis(chloromethyl)-2,4,5,6-tetramethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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

No literature data available for this compound.

Patent stripe

patents stripe