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]+ 327.20671 179.8
[M+Na]+ 349.18865 185.4
[M-H]- 325.19215 178.2
[M+NH4]+ 344.23325 198.5
[M+K]+ 365.16259 174.5
[M+H-H2O]+ 309.19669 166.9
[M+HCOO]- 371.19763 184.6
[M+CH3COO]- 385.21328 185.8
[M+Na-2H]- 347.17410 187.1
[M]+ 326.19888 176.7
[M]- 326.19998 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.