CID 6436675

Brn 0566244

Structural Information

Molecular Formula
C14H17N3O3S
SMILES
CN1CC2CCN(C1C2)C(=O)/C=C/C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C14H17N3O3S/c1-15-9-10-6-7-16(12(15)8-10)13(18)4-2-11-3-5-14(21-11)17(19)20/h2-5,10,12H,6-9H2,1H3/b4-2+
InChIKey
SGMAKYJPZQNTQS-DUXPYHPUSA-N
Compound name
(E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.09906 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10634 167.5
[M+Na]+ 330.08828 176.2
[M+NH4]+ 325.13288 174.7
[M+K]+ 346.06222 175.2
[M-H]- 306.09178 169.0
[M+Na-2H]- 328.07373 168.2
[M]+ 307.09851 169.1
[M]- 307.09961 169.1
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.