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 177.1
[M+Na]+ 364.10902 183.2
[M-H]- 340.11252 186.2
[M+NH4]+ 359.15362 192.9
[M+K]+ 380.08296 174.6
[M+H-H2O]+ 324.11706 173.3
[M+HCOO]- 386.11800 200.1
[M+CH3COO]- 400.13365 212.8
[M+Na-2H]- 362.09447 181.9
[M]+ 341.11925 180.0
[M]- 341.12035 180.0
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.