CID 37539

2-(3,4-dimethoxyphenyl)-6-benzothiazoleacetic acid

Structural Information

Molecular Formula
C17H15NO4S
SMILES
COC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O)OC
InChI
InChI=1S/C17H15NO4S/c1-21-13-6-4-11(9-14(13)22-2)17-18-12-5-3-10(8-16(19)20)7-15(12)23-17/h3-7,9H,8H2,1-2H3,(H,19,20)
InChIKey
UWXRMZYMTHVJOU-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dimethoxyphenyl)-1,3-benzothiazol-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07217 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07945 173.8
[M+Na]+ 352.06139 184.3
[M-H]- 328.06489 180.3
[M+NH4]+ 347.10599 189.6
[M+K]+ 368.03533 179.8
[M+H-H2O]+ 312.06943 166.8
[M+HCOO]- 374.07037 191.4
[M+CH3COO]- 388.08602 205.0
[M+Na-2H]- 350.04684 175.0
[M]+ 329.07162 182.1
[M]- 329.07272 182.1
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

No patent data available for this compound.