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]+ 312.12303 172.8
[M+Na]+ 334.10497 181.5
[M-H]- 310.10847 179.6
[M+NH4]+ 329.14957 194.2
[M+K]+ 350.07891 177.7
[M+H-H2O]+ 294.11301 168.1
[M+HCOO]- 356.11395 192.1
[M+CH3COO]- 370.12960 207.3
[M+Na-2H]- 332.09042 170.2
[M]+ 311.11520 176.4
[M]- 311.11630 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.