CID 102218757

2-(4,6-dimethyl-2-benzofuranyl)-4,7-benzothiazolediol

Structural Information

Molecular Formula
C17H13NO3S
SMILES
CC1=CC(=C2C=C(OC2=C1)C3=NC4=C(C=CC(=C4S3)O)O)C
InChI
InChI=1S/C17H13NO3S/c1-8-5-9(2)10-7-14(21-13(10)6-8)17-18-15-11(19)3-4-12(20)16(15)22-17/h3-7,19-20H,1-2H3
InChIKey
PEEJFJFVYMZBTD-UHFFFAOYSA-N
Compound name
2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

311.0616 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.06888 168.9
[M+Na]+ 334.05082 185.3
[M+NH4]+ 329.09542 178.1
[M+K]+ 350.02476 179.9
[M-H]- 310.05432 174.5
[M+Na-2H]- 332.03627 174.9
[M]+ 311.06105 173.6
[M]- 311.06215 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe