CID 40314

52321-51-4

Structural Information

Molecular Formula
C16H15NO2S
SMILES
CN1C(SC2=C1C=C(C=C2)CC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H15NO2S/c1-17-13-9-11(10-15(18)19)7-8-14(13)20-16(17)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,18,19)
InChIKey
OCGNHCSQAXMFEA-UHFFFAOYSA-N
Compound name
2-(3-methyl-2-phenyl-2H-1,3-benzothiazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.08234 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08962 164.3
[M+Na]+ 308.07156 173.0
[M-H]- 284.07506 169.8
[M+NH4]+ 303.11616 181.7
[M+K]+ 324.04550 167.8
[M+H-H2O]+ 268.07960 157.8
[M+HCOO]- 330.08054 179.1
[M+CH3COO]- 344.09619 175.9
[M+Na-2H]- 306.05701 164.5
[M]+ 285.08179 166.3
[M]- 285.08289 166.3
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