CID 178200806

4h,5h-thieno[2,3-f]isoquinoline-2-carboxylic acid

Structural Information

Molecular Formula
C12H9NO2S
SMILES
C1CC2=C(C=CN=C2)C3=C1C=C(S3)C(=O)O
InChI
InChI=1S/C12H9NO2S/c14-12(15)10-5-7-1-2-8-6-13-4-3-9(8)11(7)16-10/h3-6H,1-2H2,(H,14,15)
InChIKey
GERKQLJAJPDHFC-UHFFFAOYSA-N
Compound name
4,5-dihydrothieno[2,3-f]isoquinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.0354 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.042676 146.9
[M+Na]+ 254.024618 156.6
[M-H]- 230.028124 150.2
[M+NH4]+ 249.069223 167.6
[M+K]+ 269.998558 152.3
[M+H-H2O]+ 214.032660 141.7
[M+HCOO]- 276.033601 161.5
[M+CH3COO]- 290.049251 159.6
[M+Na-2H]- 252.010066 150.7
[M]+ 231.03485142 148.6
[M]- 231.03594858 148.6
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.