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]+ 299.10265 167.0
[M+Na]+ 321.08459 184.3
[M-H]- 297.08809 174.5
[M+NH4]+ 316.12919 182.8
[M+K]+ 337.05853 174.4
[M+H-H2O]+ 281.09263 158.4
[M+HCOO]- 343.09357 182.0
[M+CH3COO]- 357.10922 179.0
[M+Na-2H]- 319.07004 170.6
[M]+ 298.09482 170.2
[M]- 298.09592 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.