CID 375465

Methyl 7,8-bis(acetyloxy)-3-isoquinolinecarboxylate

Structural Information

Molecular Formula
C15H13NO6
SMILES
CC(=O)OC1=C(C2=CN=C(C=C2C=C1)C(=O)OC)OC(=O)C
InChI
InChI=1S/C15H13NO6/c1-8(17)21-13-5-4-10-6-12(15(19)20-3)16-7-11(10)14(13)22-9(2)18/h4-7H,1-3H3
InChIKey
IPAJXTAZSRNPTR-UHFFFAOYSA-N
Compound name
methyl 7,8-diacetyloxyisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

303.07428 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08156 163.5
[M+Na]+ 326.06350 172.0
[M-H]- 302.06700 167.2
[M+NH4]+ 321.10810 178.3
[M+K]+ 342.03744 171.4
[M+H-H2O]+ 286.07154 156.0
[M+HCOO]- 348.07248 183.4
[M+CH3COO]- 362.08813 203.8
[M+Na-2H]- 324.04895 166.7
[M]+ 303.07373 170.5
[M]- 303.07483 170.5
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

patents stripe