CID 431723

53995-45-2

Structural Information

Molecular Formula
C16H21N3O3
SMILES
C1CCN(C1)CCCN2C(=O)COC(=N2)C3=CC=CC=C3O
InChI
InChI=1S/C16H21N3O3/c20-14-7-2-1-6-13(14)16-17-19(15(21)12-22-16)11-5-10-18-8-3-4-9-18/h1-2,6-7,20H,3-5,8-12H2
InChIKey
IZZNABZGGIDDSD-UHFFFAOYSA-N
Compound name
2-(2-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropyl)-1,3,4-oxadiazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1583 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16558 172.1
[M+Na]+ 326.14752 177.3
[M-H]- 302.15102 176.3
[M+NH4]+ 321.19212 182.1
[M+K]+ 342.12146 173.9
[M+H-H2O]+ 286.15556 161.7
[M+HCOO]- 348.15650 186.4
[M+CH3COO]- 362.17215 181.2
[M+Na-2H]- 324.13297 172.4
[M]+ 303.15775 169.2
[M]- 303.15885 169.2
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.