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

5311
Patents

316.12454 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.131816 173.4
[M+Na]+ 339.113758 180.2
[M-H]- 315.117264 179.0
[M+NH4]+ 334.158363 189.6
[M+K]+ 355.087698 175.4
[M+H-H2O]+ 299.121800 166.0
[M+HCOO]- 361.122741 188.3
[M+CH3COO]- 375.138391 206.7
[M+Na-2H]- 337.099206 172.5
[M]+ 316.12399142 174.4
[M]- 316.12508858 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

literature stripe

Patent stripe

patents stripe