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 168.6
[M+Na]+ 334.05082 183.6
[M-H]- 310.05432 177.3
[M+NH4]+ 329.09542 187.2
[M+K]+ 350.02476 178.7
[M+H-H2O]+ 294.05886 164.4
[M+HCOO]- 356.05980 186.9
[M+CH3COO]- 370.07545 182.7
[M+Na-2H]- 332.03627 170.6
[M]+ 311.06105 178.0
[M]- 311.06215 178.0
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