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 167.8
[M+Na]+ 336.07772 174.8
[M-H]- 312.08122 177.3
[M+NH4]+ 331.12232 184.7
[M+K]+ 352.05166 166.7
[M+H-H2O]+ 296.08576 164.4
[M+HCOO]- 358.08670 191.4
[M+CH3COO]- 372.10235 206.8
[M+Na-2H]- 334.06317 173.6
[M]+ 313.08795 170.1
[M]- 313.08905 170.1
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.