CID 3004090

Nsc627268

Structural Information

Molecular Formula
C20H17NO5
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3/C(=C/OC)/C2=O
InChI
InChI=1S/C20H17NO5/c1-3-26-20(24)13-8-10-14(11-9-13)21-18(22)16-7-5-4-6-15(16)17(12-25-2)19(21)23/h4-12H,3H2,1-2H3/b17-12-
InChIKey
VYGSERHEQLZFSX-ATVHPVEESA-N
Compound name
ethyl 4-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-2-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1107 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11798 180.0
[M+Na]+ 374.09992 188.1
[M-H]- 350.10342 186.3
[M+NH4]+ 369.14452 192.6
[M+K]+ 390.07386 183.9
[M+H-H2O]+ 334.10796 170.7
[M+HCOO]- 396.10890 198.4
[M+CH3COO]- 410.12455 214.0
[M+Na-2H]- 372.08537 181.7
[M]+ 351.11015 183.0
[M]- 351.11125 183.0
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.