CID 770976

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

Structural Information

Molecular Formula
C10H9NO2S
SMILES
C1=CC=C2C(=C1)N=C(S2)CCC(=O)O
InChI
InChI=1S/C10H9NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
InChIKey
WHNQTHDJEZTVHS-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1464
Patents

207.0354 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04268 141.6
[M+Na]+ 230.02462 151.9
[M-H]- 206.02812 144.4
[M+NH4]+ 225.06922 162.3
[M+K]+ 245.99856 148.2
[M+H-H2O]+ 190.03266 136.1
[M+HCOO]- 252.03360 159.7
[M+CH3COO]- 266.04925 180.5
[M+Na-2H]- 228.01007 145.5
[M]+ 207.03485 146.0
[M]- 207.03595 146.0
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