CID 7063817

2-{2-[(difluoromethyl)sulfanyl]-1h-1,3-benzodiazol-1-yl}acetic acid

Structural Information

Molecular Formula
C10H8F2N2O2S
SMILES
C1=CC=C2C(=C1)N=C(N2CC(=O)O)SC(F)F
InChI
InChI=1S/C10H8F2N2O2S/c11-9(12)17-10-13-6-3-1-2-4-7(6)14(10)5-8(15)16/h1-4,9H,5H2,(H,15,16)
InChIKey
TXUMAFOETBCQGI-UHFFFAOYSA-N
Compound name
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

258.02747 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.03475 149.4
[M+Na]+ 281.01669 160.2
[M-H]- 257.02019 148.4
[M+NH4]+ 276.06129 166.7
[M+K]+ 296.99063 155.9
[M+H-H2O]+ 241.02473 141.5
[M+HCOO]- 303.02567 163.1
[M+CH3COO]- 317.04132 190.6
[M+Na-2H]- 279.00214 150.5
[M]+ 258.02692 152.0
[M]- 258.02802 152.0
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.