CID 3053763

70385-06-7

Structural Information

Molecular Formula
C17H19ClN2O4
SMILES
CCOC(=O)N1CCC23C(C1)C(CC(=O)N2)C4=C(O3)C=CC(=C4)Cl
InChI
InChI=1S/C17H19ClN2O4/c1-2-23-16(22)20-6-5-17-13(9-20)11(8-15(21)19-17)12-7-10(18)3-4-14(12)24-17/h3-4,7,11,13H,2,5-6,8-9H2,1H3,(H,19,21)
InChIKey
KAZPBDXKTFYTNR-UHFFFAOYSA-N
Compound name
ethyl 6-chloro-16-oxo-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-triene-12-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.10333 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11061 178.5
[M+Na]+ 373.09255 185.2
[M-H]- 349.09605 180.2
[M+NH4]+ 368.13715 192.1
[M+K]+ 389.06649 181.0
[M+H-H2O]+ 333.10059 169.6
[M+HCOO]- 395.10153 181.9
[M+CH3COO]- 409.11718 186.7
[M+Na-2H]- 371.07800 182.1
[M]+ 350.10278 177.2
[M]- 350.10388 177.2
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.