CID 68279301

Mhy908

Structural Information

Molecular Formula
C17H14ClNO3S
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl
InChI
InChI=1S/C17H14ClNO3S/c1-17(2,16(20)21)22-12-6-3-10(4-7-12)15-19-13-9-11(18)5-8-14(13)23-15/h3-9H,1-2H3,(H,20,21)
InChIKey
HJOJVKDSEPDKSE-UHFFFAOYSA-N
Compound name
2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

347.0383 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.04558 178.2
[M+Na]+ 370.02752 189.1
[M-H]- 346.03102 184.6
[M+NH4]+ 365.07212 194.1
[M+K]+ 386.00146 183.1
[M+H-H2O]+ 330.03556 172.4
[M+HCOO]- 392.03650 189.5
[M+CH3COO]- 406.05215 205.7
[M+Na-2H]- 368.01297 180.5
[M]+ 347.03775 186.3
[M]- 347.03885 186.3
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