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]+ 300.06888 166.0
[M+Na]+ 322.05082 176.9
[M-H]- 298.05432 171.3
[M+NH4]+ 317.09542 182.5
[M+K]+ 338.02476 171.0
[M+H-H2O]+ 282.05886 159.8
[M+HCOO]- 344.05980 182.3
[M+CH3COO]- 358.07545 178.1
[M+Na-2H]- 320.03627 167.2
[M]+ 299.06105 170.8
[M]- 299.06215 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