CID 16227372

3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C14H13NO4S2
SMILES
C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=C(SC=C3)C(=O)O
InChI
InChI=1S/C14H13NO4S2/c16-14(17)13-12(6-8-20-13)21(18,19)15-7-5-10-3-1-2-4-11(10)9-15/h1-4,6,8H,5,7,9H2,(H,16,17)
InChIKey
DTKJYYPJXFMPGE-UHFFFAOYSA-N
Compound name
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.0286 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.03588 170.9
[M+Na]+ 346.01782 179.0
[M-H]- 322.02132 175.6
[M+NH4]+ 341.06242 186.4
[M+K]+ 361.99176 173.9
[M+H-H2O]+ 306.02586 165.6
[M+HCOO]- 368.02680 178.9
[M+CH3COO]- 382.04245 198.2
[M+Na-2H]- 344.00327 172.2
[M]+ 323.02805 172.6
[M]- 323.02915 172.6
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.