CID 214679

33695-00-0

Structural Information

Molecular Formula
C14H13NO2S
SMILES
C1CC(C2=C(C1)SC(=N2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C14H13NO2S/c16-14(17)10-7-4-8-11-12(10)15-13(18-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)
InChIKey
BIWXJHXYNCFSPY-UHFFFAOYSA-N
Compound name
2-phenyl-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

259.0667 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07398 155.9
[M+Na]+ 282.05592 168.2
[M+NH4]+ 277.10052 165.1
[M+K]+ 298.02986 161.3
[M-H]- 258.05942 159.4
[M+Na-2H]- 280.04137 161.9
[M]+ 259.06615 159.0
[M]- 259.06725 159.0
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.