CID 3080533

Brn 3562773

Structural Information

Molecular Formula
C18H19N3O2S
SMILES
CCN(CC)C1=CC=C(C=C1)NC2=C(SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O2S/c1-3-20(4-2)14-11-9-13(10-12-14)19-17-15-7-5-6-8-16(15)24-18(17)21(22)23/h5-12,19H,3-4H2,1-2H3
InChIKey
KWNLYGVTFCMQRP-UHFFFAOYSA-N
Compound name
4-N,4-N-diethyl-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

341.1198 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12708 175.3
[M+Na]+ 364.10902 188.6
[M+NH4]+ 359.15362 184.4
[M+K]+ 380.08296 183.0
[M-H]- 340.11252 183.0
[M+Na-2H]- 362.09447 183.8
[M]+ 341.11925 179.8
[M]- 341.12035 179.8
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.