CID 600830

1,3-di-n-propyladamantane

Structural Information

Molecular Formula
C16H28
SMILES
CCCC12CC3CC(C1)CC(C3)(C2)CCC
InChI
InChI=1S/C16H28/c1-3-5-15-8-13-7-14(9-15)11-16(10-13,12-15)6-4-2/h13-14H,3-12H2,1-2H3
InChIKey
UHXVWOVRLUXCFE-UHFFFAOYSA-N
Compound name
1,3-dipropyladamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

220.2191 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.226376 160.5
[M+Na]+ 243.208318 162.4
[M-H]- 219.211824 155.6
[M+NH4]+ 238.252923 187.7
[M+K]+ 259.182258 157.8
[M+H-H2O]+ 203.216360 153.2
[M+HCOO]- 265.217301 166.4
[M+CH3COO]- 279.232951 168.5
[M+Na-2H]- 241.193766 169.7
[M]+ 220.21855142 161.0
[M]- 220.21964858 161.0
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