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
1
Annotation Hits

4
References

549
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

literature stripe

Patent stripe

patents stripe