CID 147525

Tazarotenic acid

Structural Information

Molecular Formula
C19H17NO2S
SMILES
CC1(CCSC2=C1C=C(C=C2)C#CC3=NC=C(C=C3)C(=O)O)C
InChI
InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)
InChIKey
IQIBKLWBVJPOQO-UHFFFAOYSA-N
Compound name
6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

436
Patents

323.098 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10528 182.4
[M+Na]+ 346.08722 193.3
[M-H]- 322.09072 185.3
[M+NH4]+ 341.13182 196.4
[M+K]+ 362.06116 184.1
[M+H-H2O]+ 306.09526 169.4
[M+HCOO]- 368.09620 189.1
[M+CH3COO]- 382.11185 190.6
[M+Na-2H]- 344.07267 182.8
[M]+ 323.09745 177.0
[M]- 323.09855 177.0
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.