CID 6482272

Schembl1780747

Structural Information

Molecular Formula
C21H32N2O
SMILES
COC1=CC=CC=C1CCNCCNC2C3CC4CC(C3)CC2C4
InChI
InChI=1S/C21H32N2O/c1-24-20-5-3-2-4-17(20)6-7-22-8-9-23-21-18-11-15-10-16(13-18)14-19(21)12-15/h2-5,15-16,18-19,21-23H,6-14H2,1H3
InChIKey
LMFCPOSLVHDFSZ-UHFFFAOYSA-N
Compound name
N'-(2-adamantyl)-N-[2-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

328.25146 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.25874 174.7
[M+Na]+ 351.24068 173.1
[M-H]- 327.24418 171.7
[M+NH4]+ 346.28528 192.8
[M+K]+ 367.21462 168.7
[M+H-H2O]+ 311.24872 166.2
[M+HCOO]- 373.24966 182.6
[M+CH3COO]- 387.26531 180.5
[M+Na-2H]- 349.22613 183.1
[M]+ 328.25091 174.9
[M]- 328.25201 174.9
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