CID 42747

Tilomisole

Structural Information

Molecular Formula
C17H11ClN2O2S
SMILES
C1=CC=C2C(=C1)N=C3N2C(=C(S3)CC(=O)O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)
InChIKey
PUYFLGQZLHVTHX-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

835
Patents

342.02298 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.030256 176.7
[M+Na]+ 365.012198 190.9
[M-H]- 341.015704 183.9
[M+NH4]+ 360.056803 194.7
[M+K]+ 380.986138 183.7
[M+H-H2O]+ 325.020240 171.0
[M+HCOO]- 387.021181 190.2
[M+CH3COO]- 401.036831 189.4
[M+Na-2H]- 362.997646 177.8
[M]+ 342.02243142 186.2
[M]- 342.02352858 186.2
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