CID 2775523

56191-23-2

Structural Information

Molecular Formula
C14H10F3NO3S
SMILES
CSC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C14H10F3NO3S/c1-22-11-5-3-10(4-6-11)21-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
InChIKey
MOLUCNREGWWLAW-UHFFFAOYSA-N
Compound name
1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.03336 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.04064 166.6
[M+Na]+ 352.02258 174.5
[M-H]- 328.02608 169.8
[M+NH4]+ 347.06718 180.1
[M+K]+ 367.99652 165.6
[M+H-H2O]+ 312.03062 161.0
[M+HCOO]- 374.03156 182.2
[M+CH3COO]- 388.04721 200.5
[M+Na-2H]- 350.00803 170.4
[M]+ 329.03281 164.8
[M]- 329.03391 164.8
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.