CID 3073484

Brn 5825009

Structural Information

Molecular Formula
C14H18ClN3O2S
SMILES
CCN(CC)CCNC1=C(SC2=C1C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H18ClN3O2S/c1-3-17(4-2)8-7-16-13-11-9-10(15)5-6-12(11)21-14(13)18(19)20/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKey
WPWKBILUBOXSNL-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.0808 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08808 170.8
[M+Na]+ 350.07002 182.8
[M+NH4]+ 345.11462 179.6
[M+K]+ 366.04396 177.6
[M-H]- 326.07352 175.7
[M+Na-2H]- 348.05547 176.0
[M]+ 327.08025 174.5
[M]- 327.08135 174.5
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.