CID 381649

Nsc668468

Structural Information

Molecular Formula
C14H8Cl2N2O2S
SMILES
C1=CC(=CC=C1NC2=C(SC3=C2C=C(C=C3)Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H8Cl2N2O2S/c15-8-1-4-10(5-2-8)17-13-11-7-9(16)3-6-12(11)21-14(13)18(19)20/h1-7,17H
InChIKey
PHPMDGDFDIROQA-UHFFFAOYSA-N
Compound name
5-chloro-N-(4-chlorophenyl)-2-nitro-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.96835 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.97563 169.1
[M+Na]+ 360.95757 186.0
[M+NH4]+ 356.00217 179.4
[M+K]+ 376.93151 178.6
[M-H]- 336.96107 176.2
[M+Na-2H]- 358.94302 177.9
[M]+ 337.96780 174.7
[M]- 337.96890 174.7
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.