CID 3073492

149338-26-1

Structural Information

Molecular Formula
C14H8ClFN2O2S
SMILES
C1=CC(=CC=C1NC2=C(SC3=C2C=C(C=C3)Cl)[N+](=O)[O-])F
InChI
InChI=1S/C14H8ClFN2O2S/c15-8-1-6-12-11(7-8)13(14(21-12)18(19)20)17-10-4-2-9(16)3-5-10/h1-7,17H
InChIKey
GSOBTPZMZQWOQV-UHFFFAOYSA-N
Compound name
5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.9979 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.00518 165.9
[M+Na]+ 344.98712 176.1
[M-H]- 320.99062 173.2
[M+NH4]+ 340.03172 183.4
[M+K]+ 360.96106 165.3
[M+H-H2O]+ 304.99516 163.7
[M+HCOO]- 366.99610 183.3
[M+CH3COO]- 381.01175 200.2
[M+Na-2H]- 342.97257 170.8
[M]+ 321.99735 168.9
[M]- 321.99845 168.9
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.