CID 371208

Nsc645258

Structural Information

Molecular Formula
C18H15NO5
SMILES
CN1C(C(C2=CC=CC=C2C1=O)C(=O)O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H15NO5/c1-19-16(10-6-7-13-14(8-10)24-9-23-13)15(18(21)22)11-4-2-3-5-12(11)17(19)20/h2-8,15-16H,9H2,1H3,(H,21,22)
InChIKey
WTYHJVRWDIGCCZ-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.09503 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10231 172.5
[M+Na]+ 348.08425 181.0
[M-H]- 324.08775 180.1
[M+NH4]+ 343.12885 185.6
[M+K]+ 364.05819 179.0
[M+H-H2O]+ 308.09229 165.2
[M+HCOO]- 370.09323 186.9
[M+CH3COO]- 384.10888 183.6
[M+Na-2H]- 346.06970 175.0
[M]+ 325.09448 174.1
[M]- 325.09558 174.1
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.