CID 242620

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

Structural Information

Molecular Formula
C14H9NO2S
SMILES
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)C(=O)O
InChI
InChI=1S/C14H9NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-8H,(H,16,17)
InChIKey
IUHKJRBEJIXPHA-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

255.0354 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04268 153.8
[M+Na]+ 278.02462 164.8
[M-H]- 254.02812 160.2
[M+NH4]+ 273.06922 172.4
[M+K]+ 293.99856 159.5
[M+H-H2O]+ 238.03266 147.4
[M+HCOO]- 300.03360 172.2
[M+CH3COO]- 314.04925 167.1
[M+Na-2H]- 276.01007 157.6
[M]+ 255.03485 157.5
[M]- 255.03595 157.5
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