CID 10172878

Er-36009

Structural Information

Molecular Formula
C22H23N3O2S
SMILES
CC1(CCC(C2=NC(=CN=C21)C3=CSC(=N3)C4=CC=C(C=C4)C(=O)O)(C)C)C
InChI
InChI=1S/C22H23N3O2S/c1-21(2)9-10-22(3,4)18-17(21)23-11-15(24-18)16-12-28-19(25-16)13-5-7-14(8-6-13)20(26)27/h5-8,11-12H,9-10H2,1-4H3,(H,26,27)
InChIKey
RLBKELXRLMNRJB-UHFFFAOYSA-N
Compound name
4-[4-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1,3-thiazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

393.1511 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15838 191.4
[M+Na]+ 416.14032 205.8
[M+NH4]+ 411.18492 201.5
[M+K]+ 432.11426 194.6
[M-H]- 392.14382 195.9
[M+Na-2H]- 414.12577 201.3
[M]+ 393.15055 195.6
[M]- 393.15165 195.6
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