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 160.9
[M+Na]+ 296.07156 169.1
[M-H]- 272.07506 166.2
[M+NH4]+ 291.11616 178.8
[M+K]+ 312.04550 164.3
[M+H-H2O]+ 256.07960 154.6
[M+HCOO]- 318.08054 174.7
[M+CH3COO]- 332.09619 172.4
[M+Na-2H]- 294.05701 160.8
[M]+ 273.08179 161.2
[M]- 273.08289 161.2
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.