CID 829788

4-(1,3-benzothiazol-2-yl)butanoic acid

Structural Information

Molecular Formula
C11H11NO2S
SMILES
C1=CC=C2C(=C1)N=C(S2)CCCC(=O)O
InChI
InChI=1S/C11H11NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKey
DOTLYHUQAIHKEV-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

39
Patents

221.05106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.058336 146.1
[M+Na]+ 244.040278 156.0
[M-H]- 220.043784 148.8
[M+NH4]+ 239.084883 166.3
[M+K]+ 260.014218 152.0
[M+H-H2O]+ 204.048320 140.4
[M+HCOO]- 266.049261 164.0
[M+CH3COO]- 280.064911 183.4
[M+Na-2H]- 242.025726 149.6
[M]+ 221.05051142 150.9
[M]- 221.05160858 150.9
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