CID 9821945

179420-17-8

Structural Information

Molecular Formula
C22H23N3O2S
SMILES
CC1=NC=CN1C2=CC=C(C=C2)SC3=CC=CC(=C3)C4(CCOCC4)C(=O)N
InChI
InChI=1S/C22H23N3O2S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26)
InChIKey
VPTONMHDLLMOOV-UHFFFAOYSA-N
Compound name
4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

189
Patents

393.1511 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15838 193.0
[M+Na]+ 416.14032 199.2
[M-H]- 392.14382 203.0
[M+NH4]+ 411.18492 203.3
[M+K]+ 432.11426 194.2
[M+H-H2O]+ 376.14836 183.1
[M+HCOO]- 438.14930 205.9
[M+CH3COO]- 452.16495 201.8
[M+Na-2H]- 414.12577 191.9
[M]+ 393.15055 191.7
[M]- 393.15165 191.7
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