CID 118902135

Darbinurad

Structural Information

Molecular Formula
C18H16N2O2S
SMILES
C1CC1(CC(=O)O)CSC2=C(C=NC=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C18H16N2O2S/c19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22/h1-5,8,11H,6-7,9,12H2,(H,21,22)
InChIKey
RHASGUGQMCVYMQ-UHFFFAOYSA-N
Compound name
2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

324.09326 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10054 174.1
[M+Na]+ 347.08248 189.3
[M-H]- 323.08598 182.2
[M+NH4]+ 342.12708 184.6
[M+K]+ 363.05642 179.9
[M+H-H2O]+ 307.09052 163.1
[M+HCOO]- 369.09146 188.3
[M+CH3COO]- 383.10711 184.6
[M+Na-2H]- 345.06793 177.5
[M]+ 324.09271 175.3
[M]- 324.09381 175.3
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

patents stripe