CID 7131995

3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid

Structural Information

Molecular Formula
C10H8ClNO2S
SMILES
C1=CC2=C(C=C1Cl)N=C(S2)CCC(=O)O
InChI
InChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKey
UMBLVHSXXWQLDL-UHFFFAOYSA-N
Compound name
3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

240.99643 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.00371 147.2
[M+Na]+ 263.98565 159.0
[M-H]- 239.98915 150.4
[M+NH4]+ 259.03025 167.7
[M+K]+ 279.95959 153.6
[M+H-H2O]+ 223.99369 142.7
[M+HCOO]- 285.99463 160.7
[M+CH3COO]- 300.01028 185.4
[M+Na-2H]- 261.97110 150.1
[M]+ 240.99588 153.8
[M]- 240.99698 153.8
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.