CID 146159628

Repirinast; romet

Structural Information

Molecular Formula
C20H19NO5
SMILES
CC1=CC=C2C3=C(C(=O)C=C(O3)C(=O)OCCC(C)C)C(=O)N=C2C1=C
InChI
InChI=1S/C20H19NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,4,7-8H2,1-3H3
InChIKey
MLTCQLPGBRYIAF-UHFFFAOYSA-N
Compound name
3-methylbutyl 8-methyl-7-methylidene-4,5-dioxopyrano[3,2-c]quinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

0
Patents

353.1263 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13358 180.1
[M+Na]+ 376.11552 190.9
[M-H]- 352.11902 185.7
[M+NH4]+ 371.16012 193.0
[M+K]+ 392.08946 187.9
[M+H-H2O]+ 336.12356 171.7
[M+HCOO]- 398.12450 197.6
[M+CH3COO]- 412.14015 218.5
[M+Na-2H]- 374.10097 183.1
[M]+ 353.12575 187.7
[M]- 353.12685 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.