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

0
Patents

293.02774 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.03502 162.9
[M+Na]+ 316.01696 172.2
[M-H]- 292.02046 168.3
[M+NH4]+ 311.06156 180.9
[M+K]+ 331.99090 166.2
[M+H-H2O]+ 276.02500 157.5
[M+HCOO]- 338.02594 172.4
[M+CH3COO]- 352.04159 174.4
[M+Na-2H]- 314.00241 162.8
[M]+ 293.02719 164.9
[M]- 293.02829 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