CID 4681741

198069-08-8

Structural Information

Molecular Formula
C14H15NO3
SMILES
CN1C(=CC2=CC=CC=C2C1=O)CCCC(=O)O
InChI
InChI=1S/C14H15NO3/c1-15-11(6-4-8-13(16)17)9-10-5-2-3-7-12(10)14(15)18/h2-3,5,7,9H,4,6,8H2,1H3,(H,16,17)
InChIKey
HBGCQDKHXFOLPK-UHFFFAOYSA-N
Compound name
4-(2-methyl-1-oxoisoquinolin-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

245.1052 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11248 153.2
[M+Na]+ 268.09442 162.3
[M-H]- 244.09792 155.4
[M+NH4]+ 263.13902 170.0
[M+K]+ 284.06836 158.4
[M+H-H2O]+ 228.10246 146.2
[M+HCOO]- 290.10340 173.1
[M+CH3COO]- 304.11905 192.8
[M+Na-2H]- 266.07987 158.2
[M]+ 245.10465 155.7
[M]- 245.10575 155.7
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

patents stripe