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 172.5
[M+Na]+ 360.95757 182.5
[M-H]- 336.96107 180.2
[M+NH4]+ 356.00217 189.7
[M+K]+ 376.93151 171.6
[M+H-H2O]+ 320.96561 172.1
[M+HCOO]- 382.96655 185.7
[M+CH3COO]- 396.98220 201.9
[M+Na-2H]- 358.94302 176.7
[M]+ 337.96780 177.6
[M]- 337.96890 177.6
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.