CID 368692

Nsc639824

Structural Information

Molecular Formula
C16H14N2O4
SMILES
CC(=O)OC1(CC2C3C(C1O2)N3C(=O)C4=CC=CC=C4)C#N
InChI
InChI=1S/C16H14N2O4/c1-9(19)22-16(8-17)7-11-12-13(14(16)21-11)18(12)15(20)10-5-3-2-4-6-10/h2-6,11-14H,7H2,1H3
InChIKey
XUNQNYQCEGTCCM-UHFFFAOYSA-N
Compound name
(3-benzoyl-6-cyano-8-oxa-3-azatricyclo[3.2.1.02,4]octan-6-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09537 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.102646 167.0
[M+Na]+ 321.084588 184.3
[M-H]- 297.088094 174.5
[M+NH4]+ 316.129193 182.8
[M+K]+ 337.058528 174.4
[M+H-H2O]+ 281.092630 158.4
[M+HCOO]- 343.093571 182.0
[M+CH3COO]- 357.109221 179.0
[M+Na-2H]- 319.070036 170.6
[M]+ 298.09482142 170.2
[M]- 298.09591858 170.2
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.