CID 206355

5-benzothiazoleacetic acid, 2-pyridyl-

Structural Information

Molecular Formula
C14H10N2O2S
SMILES
C1=CC=NC(=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O
InChI
InChI=1S/C14H10N2O2S/c17-13(18)8-9-4-5-12-11(7-9)16-14(19-12)10-3-1-2-6-15-10/h1-7H,8H2,(H,17,18)
InChIKey
BJYONXICRMQIJO-UHFFFAOYSA-N
Compound name
2-(2-pyridin-2-yl-1,3-benzothiazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0463 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.053576 157.8
[M+Na]+ 293.035518 168.7
[M-H]- 269.039024 162.7
[M+NH4]+ 288.080123 174.4
[M+K]+ 309.009458 163.2
[M+H-H2O]+ 253.043560 150.6
[M+HCOO]- 315.044501 174.9
[M+CH3COO]- 329.060151 170.3
[M+Na-2H]- 291.020966 161.4
[M]+ 270.04575142 161.9
[M]- 270.04684858 161.9
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.