CID 3259679

1-chloro-3,5-dimethyladamantane

Structural Information

Molecular Formula
C12H19Cl
SMILES
CC12CC3CC(C1)(CC(C3)(C2)Cl)C
InChI
InChI=1S/C12H19Cl/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3
InChIKey
PXDRFQZLDWZHPX-UHFFFAOYSA-N
Compound name
1-chloro-3,5-dimethyladamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

198.11752 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.12480 149.5
[M+Na]+ 221.10674 155.4
[M-H]- 197.11024 145.8
[M+NH4]+ 216.15134 180.3
[M+K]+ 237.08068 149.8
[M+H-H2O]+ 181.11478 143.7
[M+HCOO]- 243.11572 152.7
[M+CH3COO]- 257.13137 159.3
[M+Na-2H]- 219.09219 161.1
[M]+ 198.11697 151.1
[M]- 198.11807 151.1
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