CID 3073479

Benzo(b)thiophen-3-amine, n-(4-methoxyphenyl)-2-nitro-

Structural Information

Molecular Formula
C15H12N2O3S
SMILES
COC1=CC=C(C=C1)NC2=C(SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C15H12N2O3S/c1-20-11-8-6-10(7-9-11)16-14-12-4-2-3-5-13(12)21-15(14)17(18)19/h2-9,16H,1H3
InChIKey
ASMKKXOINQQUEH-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.05685 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.06413 163.7
[M+Na]+ 323.04607 171.9
[M-H]- 299.04957 172.3
[M+NH4]+ 318.09067 181.0
[M+K]+ 339.02001 163.2
[M+H-H2O]+ 283.05411 161.0
[M+HCOO]- 345.05505 186.6
[M+CH3COO]- 359.07070 197.8
[M+Na-2H]- 321.03152 170.2
[M]+ 300.05630 166.6
[M]- 300.05740 166.6
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.