CID 363992

Nsc629610

Structural Information

Molecular Formula
C19H22N2O2
SMILES
C1C2CC3CC1CC(C2)(C3)NC(C#N)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C19H22N2O2/c20-10-16(15-1-2-17-18(6-15)23-11-22-17)21-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14,16,21H,3-5,7-9,11H2
InChIKey
PYWCWJGKPVQGNQ-UHFFFAOYSA-N
Compound name
2-(1-adamantylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.16812 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17540 162.6
[M+Na]+ 333.15734 169.0
[M-H]- 309.16084 162.4
[M+NH4]+ 328.20194 181.5
[M+K]+ 349.13128 157.9
[M+H-H2O]+ 293.16538 149.6
[M+HCOO]- 355.16632 165.6
[M+CH3COO]- 369.18197 169.5
[M+Na-2H]- 331.14279 170.8
[M]+ 310.16757 158.4
[M]- 310.16867 158.4
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.