CID 214682

33695-05-5

Structural Information

Molecular Formula
C14H12ClNO2S
SMILES
C1CC(C2=C(C1)SC(=N2)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C14H12ClNO2S/c15-9-6-4-8(5-7-9)13-16-12-10(14(17)18)2-1-3-11(12)19-13/h4-7,10H,1-3H2,(H,17,18)
InChIKey
HZGXQVUQSUZGGR-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

293.02774 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.035016 162.9
[M+Na]+ 316.016958 172.2
[M-H]- 292.020464 168.3
[M+NH4]+ 311.061563 180.9
[M+K]+ 331.990898 166.2
[M+H-H2O]+ 276.025000 157.5
[M+HCOO]- 338.025941 172.4
[M+CH3COO]- 352.041591 174.4
[M+Na-2H]- 314.002406 162.8
[M]+ 293.02719142 164.9
[M]- 293.02828858 164.9
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