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]+ 260.04881 155.1
[M+Na]+ 282.03075 167.0
[M-H]- 258.03425 159.5
[M+NH4]+ 277.07535 172.8
[M+K]+ 298.00469 162.7
[M+H-H2O]+ 242.03879 148.3
[M+HCOO]- 304.03973 172.6
[M+CH3COO]- 318.05538 168.0
[M+Na-2H]- 280.01620 156.6
[M]+ 259.04098 160.2
[M]- 259.04208 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.