CID 37536

36782-41-9

Structural Information

Molecular Formula
C16H13NO3S
SMILES
CC1=C(C(=CC=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O)O
InChI
InChI=1S/C16H13NO3S/c1-9-3-2-4-11(15(9)20)16-17-12-6-5-10(8-14(18)19)7-13(12)21-16/h2-7,20H,8H2,1H3,(H,18,19)
InChIKey
SASVEAACVSHSDE-UHFFFAOYSA-N
Compound name
2-[2-(2-hydroxy-3-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.0616 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.068876 166.0
[M+Na]+ 322.050818 176.9
[M-H]- 298.054324 171.3
[M+NH4]+ 317.095423 182.5
[M+K]+ 338.024758 171.0
[M+H-H2O]+ 282.058860 159.8
[M+HCOO]- 344.059801 182.3
[M+CH3COO]- 358.075451 178.1
[M+Na-2H]- 320.036266 167.2
[M]+ 299.06105142 170.8
[M]- 299.06214858 170.8
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