CID 3025803

Tetomilast

Structural Information

Molecular Formula
C19H18N2O4S
SMILES
CCOC1=C(C=C(C=C1)C2=NC(=CS2)C3=NC(=CC=C3)C(=O)O)OCC
InChI
InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
InChIKey
XDBHURGONHZNJF-UHFFFAOYSA-N
Compound name
6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

4375
Patents

370.09872 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10600 185.6
[M+Na]+ 393.08794 194.2
[M-H]- 369.09144 192.5
[M+NH4]+ 388.13254 196.8
[M+K]+ 409.06188 189.1
[M+H-H2O]+ 353.09598 176.6
[M+HCOO]- 415.09692 201.4
[M+CH3COO]- 429.11257 212.1
[M+Na-2H]- 391.07339 184.0
[M]+ 370.09817 192.0
[M]- 370.09927 192.0
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