CID 217692

Brn 1501353

Structural Information

Molecular Formula
C18H17NO4
SMILES
CC(=O)COC1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4
InChI
InChI=1S/C18H17NO4/c1-10(20)9-23-14-6-4-13(5-7-14)19-17(21)15-11-2-3-12(8-11)16(15)18(19)22/h2-7,11-12,15-16H,8-9H2,1H3
InChIKey
ULLDGUHBHPHDHS-UHFFFAOYSA-N
Compound name
4-[4-(2-oxopropoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.11575 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.123026 172.8
[M+Na]+ 334.104968 181.5
[M-H]- 310.108474 179.6
[M+NH4]+ 329.149573 194.2
[M+K]+ 350.078908 177.7
[M+H-H2O]+ 294.113010 168.1
[M+HCOO]- 356.113951 192.1
[M+CH3COO]- 370.129601 207.3
[M+Na-2H]- 332.090416 170.2
[M]+ 311.11520142 176.4
[M]- 311.11629858 176.4
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.