CID 4961838

2-{[1-(3-fluorophenyl)-1h-imidazol-2-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C11H9FN2O2S
SMILES
C1=CC(=CC(=C1)F)N2C=CN=C2SCC(=O)O
InChI
InChI=1S/C11H9FN2O2S/c12-8-2-1-3-9(6-8)14-5-4-13-11(14)17-7-10(15)16/h1-6H,7H2,(H,15,16)
InChIKey
YGMHOOWRUWSDAP-UHFFFAOYSA-N
Compound name
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.03688 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.04416 151.5
[M+Na]+ 275.02610 161.2
[M-H]- 251.02960 153.8
[M+NH4]+ 270.07070 167.7
[M+K]+ 291.00004 156.7
[M+H-H2O]+ 235.03414 143.4
[M+HCOO]- 297.03508 167.2
[M+CH3COO]- 311.05073 188.4
[M+Na-2H]- 273.01155 151.9
[M]+ 252.03633 153.2
[M]- 252.03743 153.2
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.