CID 4912821

6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid

Structural Information

Molecular Formula
C14H13NO2S
SMILES
C1C=CCC(C1C2=NC3=CC=CC=C3S2)C(=O)O
InChI
InChI=1S/C14H13NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-4,7-10H,5-6H2,(H,16,17)
InChIKey
WWZWHMKDOILESF-UHFFFAOYSA-N
Compound name
6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0667 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07398 155.8
[M+Na]+ 282.05592 164.6
[M-H]- 258.05942 161.3
[M+NH4]+ 277.10052 174.1
[M+K]+ 298.02986 159.8
[M+H-H2O]+ 242.06396 149.4
[M+HCOO]- 304.06490 171.3
[M+CH3COO]- 318.08055 167.9
[M+Na-2H]- 280.04137 157.7
[M]+ 259.06615 156.7
[M]- 259.06725 156.7
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.