CID 3045723

Brn 0669301

Structural Information

Molecular Formula
C12H13FN2O2S
SMILES
COC(=O)N1CCN=C1SCC2=CC=C(C=C2)F
InChI
InChI=1S/C12H13FN2O2S/c1-17-12(16)15-7-6-14-11(15)18-8-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3
InChIKey
OLEOSQOMUIFVRD-UHFFFAOYSA-N
Compound name
methyl 2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.06818 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07546 157.9
[M+Na]+ 291.05740 166.9
[M-H]- 267.06090 161.3
[M+NH4]+ 286.10200 174.5
[M+K]+ 307.03134 163.4
[M+H-H2O]+ 251.06544 149.4
[M+HCOO]- 313.06638 173.4
[M+CH3COO]- 327.08203 192.3
[M+Na-2H]- 289.04285 157.2
[M]+ 268.06763 160.2
[M]- 268.06873 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.