CID 11195626

Rutalexin

Structural Information

Molecular Formula
C11H8N2O2S
SMILES
CN1C(=O)C2=C(NC3=CC=CC=C32)SC1=O
InChI
InChI=1S/C11H8N2O2S/c1-13-10(14)8-6-4-2-3-5-7(6)12-9(8)16-11(13)15/h2-5,12H,1H3
InChIKey
NJGJFPPBMOBRGB-UHFFFAOYSA-N
Compound name
3-methyl-9H-[1,3]thiazino[6,5-b]indole-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

232.03065 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.03793 145.4
[M+Na]+ 255.01987 160.0
[M-H]- 231.02337 149.0
[M+NH4]+ 250.06447 165.6
[M+K]+ 270.99381 154.2
[M+H-H2O]+ 215.02791 139.9
[M+HCOO]- 277.02885 163.0
[M+CH3COO]- 291.04450 159.7
[M+Na-2H]- 253.00532 150.9
[M]+ 232.03010 150.8
[M]- 232.03120 150.8
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