CID 3080532

Brn 3560390

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
CN(C)C1=CC=C(C=C1)NC2=C(SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C16H15N3O2S/c1-18(2)12-9-7-11(8-10-12)17-15-13-5-3-4-6-14(13)22-16(15)19(20)21/h3-10,17H,1-2H3
InChIKey
BZLZLQOQOMLHJR-UHFFFAOYSA-N
Compound name
4-N,4-N-dimethyl-1-N-(2-nitro-1-benzothiophen-3-yl)benzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0885 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09578 166.4
[M+Na]+ 336.07772 180.1
[M+NH4]+ 331.12232 175.9
[M+K]+ 352.05166 175.0
[M-H]- 312.08122 174.2
[M+Na-2H]- 334.06317 175.3
[M]+ 313.08795 171.0
[M]- 313.08905 171.0
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.