CID 5480

Tinoridine

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
CCOC(=O)C1=C(SC2=C1CCN(C2)CC3=CC=CC=C3)N
InChI
InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3
InChIKey
PFENFDGYVLAFBR-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

23
References

5286
Patents

316.12454 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 173.4
[M+Na]+ 339.11376 180.2
[M-H]- 315.11726 179.0
[M+NH4]+ 334.15836 189.6
[M+K]+ 355.08770 175.4
[M+H-H2O]+ 299.12180 166.0
[M+HCOO]- 361.12274 188.3
[M+CH3COO]- 375.13839 206.7
[M+Na-2H]- 337.09921 172.5
[M]+ 316.12399 174.4
[M]- 316.12509 174.4
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.