CID 198776

Brn 5821789

Structural Information

Molecular Formula
C14H9FN2O2S
SMILES
C1=CC=C2C(=C1)C(=C(S2)[N+](=O)[O-])NC3=CC=C(C=C3)F
InChI
InChI=1S/C14H9FN2O2S/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)20-14(13)17(18)19/h1-8,16H
InChIKey
ICPPBNRBFRYRIN-UHFFFAOYSA-N
Compound name
N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.03687 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04415 157.4
[M+Na]+ 311.02609 166.4
[M-H]- 287.02959 164.8
[M+NH4]+ 306.07069 175.3
[M+K]+ 327.00003 156.9
[M+H-H2O]+ 271.03413 154.1
[M+HCOO]- 333.03507 179.5
[M+CH3COO]- 347.05072 195.4
[M+Na-2H]- 309.01154 163.6
[M]+ 288.03632 157.7
[M]- 288.03742 157.7
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.