CID 363991

Nsc629609

Structural Information

Molecular Formula
C20H26N2O2
SMILES
COC1=C(C=C(C=C1)C(C#N)NC23CC4CC(C2)CC(C4)C3)OC
InChI
InChI=1S/C20H26N2O2/c1-23-18-4-3-16(8-19(18)24-2)17(12-21)22-20-9-13-5-14(10-20)7-15(6-13)11-20/h3-4,8,13-15,17,22H,5-7,9-11H2,1-2H3
InChIKey
HCPWOXIASSQVNR-UHFFFAOYSA-N
Compound name
2-(1-adamantylamino)-2-(3,4-dimethoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.19943 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.206706 179.8
[M+Na]+ 349.188648 185.4
[M-H]- 325.192154 178.2
[M+NH4]+ 344.233253 198.5
[M+K]+ 365.162588 174.5
[M+H-H2O]+ 309.196690 166.9
[M+HCOO]- 371.197631 184.6
[M+CH3COO]- 385.213281 185.8
[M+Na-2H]- 347.174096 187.1
[M]+ 326.19888142 176.7
[M]- 326.19997858 176.7
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

No patent data available for this compound.