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]+ 325.100536 174.1
[M+Na]+ 347.082478 189.3
[M-H]- 323.085984 182.2
[M+NH4]+ 342.127083 184.6
[M+K]+ 363.056418 179.9
[M+H-H2O]+ 307.090520 163.1
[M+HCOO]- 369.091461 188.3
[M+CH3COO]- 383.107111 184.6
[M+Na-2H]- 345.067926 177.5
[M]+ 324.09271142 175.3
[M]- 324.09380858 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