CID 3080522

128554-81-4

Structural Information

Molecular Formula
C12H15N3O2S
SMILES
CN(C)CCNC1=C(SC2=CC=CC=C21)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O2S/c1-14(2)8-7-13-11-9-5-3-4-6-10(9)18-12(11)15(16)17/h3-6,13H,7-8H2,1-2H3
InChIKey
JDLZLYGJZKYLGR-UHFFFAOYSA-N
Compound name
N',N'-dimethyl-N-(2-nitro-1-benzothiophen-3-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0885 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09578 155.5
[M+Na]+ 288.07772 162.3
[M-H]- 264.08122 161.8
[M+NH4]+ 283.12232 174.7
[M+K]+ 304.05166 155.6
[M+H-H2O]+ 248.08576 153.1
[M+HCOO]- 310.08670 179.1
[M+CH3COO]- 324.10235 197.9
[M+Na-2H]- 286.06317 161.4
[M]+ 265.08795 158.4
[M]- 265.08905 158.4
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.