CID 510838

2-thiophenebutanoic acid, 5-(3,4-dihydro-2(1h)-isoquinolinyl)-alpha,gamma-dioxo-

Structural Information

Molecular Formula
C17H15NO4S
SMILES
C1CN(CC2=CC=CC=C21)C3=CC=C(S3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H15NO4S/c19-13(9-14(20)17(21)22)15-5-6-16(23-15)18-8-7-11-3-1-2-4-12(11)10-18/h1-6H,7-10H2,(H,21,22)
InChIKey
MKXLEHQGXZWANT-UHFFFAOYSA-N
Compound name
4-[5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07217 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07945 174.8
[M+Na]+ 352.06139 180.3
[M-H]- 328.06489 179.3
[M+NH4]+ 347.10599 189.3
[M+K]+ 368.03533 176.3
[M+H-H2O]+ 312.06943 168.0
[M+HCOO]- 374.07037 186.4
[M+CH3COO]- 388.08602 203.9
[M+Na-2H]- 350.04684 172.7
[M]+ 329.07162 175.5
[M]- 329.07272 175.5
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.