CID 197690

Sb 205384

Structural Information

Molecular Formula
C17H18N2O3S
SMILES
CC#CCOC(=O)C1=C(N=C2C(=C1N)C3=C(S2)CC(CC3)O)C
InChI
InChI=1S/C17H18N2O3S/c1-3-4-7-22-17(21)13-9(2)19-16-14(15(13)18)11-6-5-10(20)8-12(11)23-16/h10,20H,5-8H2,1-2H3,(H2,18,19)
InChIKey
JDTZAGLGBRRCJT-UHFFFAOYSA-N
Compound name
but-2-ynyl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

2
Patents

330.10382 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.111096 183.0
[M+Na]+ 353.093038 194.6
[M-H]- 329.096544 184.1
[M+NH4]+ 348.137643 197.7
[M+K]+ 369.066978 186.8
[M+H-H2O]+ 313.101080 171.3
[M+HCOO]- 375.102021 191.0
[M+CH3COO]- 389.117671 191.5
[M+Na-2H]- 351.078486 180.9
[M]+ 330.10327142 180.5
[M]- 330.10436858 180.5
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