CID 214684

33695-09-9

Structural Information

Molecular Formula
C15H15NO2S
SMILES
CC1=CC=C(C=C1)C2=NC3=C(S2)CCCC3C(=O)O
InChI
InChI=1S/C15H15NO2S/c1-9-5-7-10(8-6-9)14-16-13-11(15(17)18)3-2-4-12(13)19-14/h5-8,11H,2-4H2,1H3,(H,17,18)
InChIKey
KAELIFARHXNLBD-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.08234 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08962 160.5
[M+Na]+ 296.07156 172.9
[M+NH4]+ 291.11616 169.5
[M+K]+ 312.04550 166.0
[M-H]- 272.07506 164.0
[M+Na-2H]- 294.05701 166.0
[M]+ 273.08179 163.7
[M]- 273.08289 163.7
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.