CID 135465052

88932-18-7

Structural Information

Molecular Formula

C₁₁H₉NO₄

SMILES

COC(=O)C1=CC2=CC(=C(C=C2C=N1)O)O

InChI

InChI=1S/C11H9NO4/c1-16-11(15)8-2-6-3-9(13)10(14)4-7(6)5-12-8/h2-5,13-14H,1H3

InChIKey

ZTWHYXMEDZTKGF-UHFFFAOYSA-N

Compound name

methyl 6,7-dihydroxyisoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 219.05316 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.060436	143.8
[M+Na]+	242.042378	153.5
[M-H]-	218.045884	145.2
[M+NH4]+	237.086983	161.0
[M+K]+	258.016318	150.7
[M+H-H2O]+	202.050420	137.5
[M+HCOO]-	264.051361	163.3
[M+CH3COO]-	278.067011	183.6
[M+Na-2H]-	240.027826	150.1
[M]+	219.05261142	145.6
[M]-	219.05370858	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe