CID 9843935

Rosabulin

Structural Information

Molecular Formula
C22H16N4O2S
SMILES
CC1=NSC(=C1)NC(=O)C(=O)C2=C3C=CC=CN3C(=C2)CC4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-12-17(26-9-3-2-4-19(18)26)11-15-5-7-16(13-23)8-6-15/h2-10,12H,11H2,1H3,(H,24,28)
InChIKey
IZZYUABKZYIINT-UHFFFAOYSA-N
Compound name
2-[3-[(4-cyanophenyl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

390
Patents

400.0994 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10668 206.6
[M+Na]+ 423.08862 218.2
[M-H]- 399.09212 213.5
[M+NH4]+ 418.13322 217.9
[M+K]+ 439.06256 209.6
[M+H-H2O]+ 383.09666 191.1
[M+HCOO]- 445.09760 220.5
[M+CH3COO]- 459.11325 214.6
[M+Na-2H]- 421.07407 203.4
[M]+ 400.09885 206.0
[M]- 400.09995 206.0
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