CID 485766

Vrc3433

Structural Information

Molecular Formula
C14H14FN3O3S2
SMILES
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)SCSC#N)F
InChI
InChI=1S/C14H14FN3O3S2/c1-9(19)17-5-11-6-18(14(20)21-11)10-2-3-13(12(15)4-10)23-8-22-7-16/h2-4,11H,5-6,8H2,1H3,(H,17,19)/t11-/m0/s1
InChIKey
ZACBEQHCFKBIBC-NSHDSACASA-N
Compound name
[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]sulfanylmethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

355.04605 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.05333 180.5
[M+Na]+ 378.03527 190.1
[M-H]- 354.03877 184.6
[M+NH4]+ 373.07987 192.0
[M+K]+ 394.00921 186.1
[M+H-H2O]+ 338.04331 166.3
[M+HCOO]- 400.04425 187.3
[M+CH3COO]- 414.05990 220.4
[M+Na-2H]- 376.02072 177.3
[M]+ 355.04550 178.3
[M]- 355.04660 178.3
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.