CID 3000086

2-[2-(1,3-thiazol-4-yl)-1h-1,3-benzodiazol-1-yl]acetic acid

Structural Information

Molecular Formula
C12H9N3O2S
SMILES
C1=CC=C2C(=C1)N=C(N2CC(=O)O)C3=CSC=N3
InChI
InChI=1S/C12H9N3O2S/c16-11(17)5-15-10-4-2-1-3-8(10)14-12(15)9-6-18-7-13-9/h1-4,6-7H,5H2,(H,16,17)
InChIKey
QJFKGTPZZBLCJY-UHFFFAOYSA-N
Compound name
2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

259.04153 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.048806 155.1
[M+Na]+ 282.030748 167.0
[M-H]- 258.034254 159.5
[M+NH4]+ 277.075353 172.8
[M+K]+ 298.004688 162.7
[M+H-H2O]+ 242.038790 148.3
[M+HCOO]- 304.039731 172.6
[M+CH3COO]- 318.055381 168.0
[M+Na-2H]- 280.016196 156.6
[M]+ 259.04098142 160.2
[M]- 259.04207858 160.2
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

No patent data available for this compound.