CID 5381

Tazarotene

Structural Information

Molecular Formula
C21H21NO2S
SMILES
CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C
InChI
InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3
InChIKey
OGQICQVSFDPSEI-UHFFFAOYSA-N
Compound name
ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

620
References

39243
Patents

351.1293 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13658 189.0
[M+Na]+ 374.11852 199.6
[M-H]- 350.12202 192.8
[M+NH4]+ 369.16312 202.7
[M+K]+ 390.09246 190.6
[M+H-H2O]+ 334.12656 175.2
[M+HCOO]- 396.12750 196.4
[M+CH3COO]- 410.14315 197.0
[M+Na-2H]- 372.10397 188.9
[M]+ 351.12875 185.7
[M]- 351.12985 185.7
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