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

3
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

literature stripe

Patent stripe

patents stripe