CID 46738231

660431-65-2

Structural Information

Molecular Formula
C15H12FNO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC=CC=C2F)[N+]#[C-]
InChI
InChI=1S/C15H12FNO2S/c1-11-7-9-12(10-8-11)20(18,19)15(17-2)13-5-3-4-6-14(13)16/h3-10,15H,1H3
InChIKey
LQZNUAYEVVHGQW-UHFFFAOYSA-N
Compound name
1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

289.05728 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06456 176.1
[M+Na]+ 312.04650 186.0
[M-H]- 288.05000 179.8
[M+NH4]+ 307.09110 189.4
[M+K]+ 328.02044 175.1
[M+H-H2O]+ 272.05454 166.4
[M+HCOO]- 334.05548 187.8
[M+CH3COO]- 348.07113 200.0
[M+Na-2H]- 310.03195 178.1
[M]+ 289.05673 168.3
[M]- 289.05783 168.3
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

patents stripe