CID 11638228

Fluorapacin

Structural Information

Molecular Formula
C14H12F2S3
SMILES
C1=CC(=CC=C1CSSSCC2=CC=C(C=C2)F)F
InChI
InChI=1S/C14H12F2S3/c15-13-5-1-11(2-6-13)9-17-19-18-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2
InChIKey
XCOWUOOCXCXCNS-UHFFFAOYSA-N
Compound name
1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

410
Patents

314.00693 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.01421 157.6
[M+Na]+ 336.99615 166.6
[M-H]- 312.99965 160.6
[M+NH4]+ 332.04075 172.9
[M+K]+ 352.97009 157.5
[M+H-H2O]+ 297.00419 149.1
[M+HCOO]- 359.00513 163.4
[M+CH3COO]- 373.02078 167.7
[M+Na-2H]- 334.98160 157.2
[M]+ 314.00638 157.9
[M]- 314.00748 157.9
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