CID 42970

59177-67-2

Structural Information

Molecular Formula
C16H27BrN2
SMILES
CN1CCN(CC1)CC23CC4CC(C2)CC(C4)C3Br
InChI
InChI=1S/C16H27BrN2/c1-18-2-4-19(5-3-18)11-16-9-12-6-13(10-16)8-14(7-12)15(16)17/h12-15H,2-11H2,1H3
InChIKey
ATPIAAMSFOCALK-UHFFFAOYSA-N
Compound name
1-[(2-bromo-1-adamantyl)methyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

326.13577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14305 173.7
[M+Na]+ 349.12499 177.0
[M-H]- 325.12849 171.2
[M+NH4]+ 344.16959 195.1
[M+K]+ 365.09893 166.4
[M+H-H2O]+ 309.13303 170.7
[M+HCOO]- 371.13397 173.4
[M+CH3COO]- 385.14962 181.1
[M+Na-2H]- 347.11044 180.6
[M]+ 326.13522 187.1
[M]- 326.13632 187.1
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