CID 53001

Dazoxiben

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2
InChI
InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
InChIKey
XQGZSYKGWHUSDH-UHFFFAOYSA-N
Compound name
4-(2-imidazol-1-ylethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

318
References

3044
Patents

232.0848 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 149.7
[M+Na]+ 255.074018 157.2
[M-H]- 231.077524 152.6
[M+NH4]+ 250.118623 165.5
[M+K]+ 271.047958 154.4
[M+H-H2O]+ 215.082060 141.3
[M+HCOO]- 277.083001 171.2
[M+CH3COO]- 291.098651 186.0
[M+Na-2H]- 253.059466 153.9
[M]+ 232.08425142 151.2
[M]- 232.08534858 151.2
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

patents stripe