CID 6622273

Icrt3

Structural Information

Molecular Formula
C23H26N2O2S
SMILES
CCC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCCC3=CC=CC=C3
InChI
InChI=1S/C23H26N2O2S/c1-3-18-9-11-20(12-10-18)23-25-21(17(2)27-23)15-28-16-22(26)24-14-13-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3,(H,24,26)
InChIKey
QTDYVSIBWGVBKU-UHFFFAOYSA-N
Compound name
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

277
Patents

394.1715 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17878 197.7
[M+Na]+ 417.16072 204.1
[M-H]- 393.16422 206.8
[M+NH4]+ 412.20532 208.5
[M+K]+ 433.13466 198.7
[M+H-H2O]+ 377.16876 188.4
[M+HCOO]- 439.16970 214.9
[M+CH3COO]- 453.18535 222.5
[M+Na-2H]- 415.14617 196.1
[M]+ 394.17095 203.4
[M]- 394.17205 203.4
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