CID 6436676

Brn 0567342

Structural Information

Molecular Formula
C14H17N3O3S
SMILES
CN1CCC2CC1N(C2)C(=O)/C=C/C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C14H17N3O3S/c1-15-7-6-10-8-12(15)16(9-10)13(18)4-2-11-3-5-14(21-11)17(19)20/h2-5,10,12H,6-9H2,1H3/b4-2+
InChIKey
KOLACBWIZQJURK-DUXPYHPUSA-N
Compound name
(E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-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 172.4
[M+Na]+ 330.08828 177.7
[M-H]- 306.09178 175.9
[M+NH4]+ 325.13288 189.3
[M+K]+ 346.06222 170.3
[M+H-H2O]+ 290.09632 170.6
[M+HCOO]- 352.09726 185.2
[M+CH3COO]- 366.11291 195.9
[M+Na-2H]- 328.07373 172.0
[M]+ 307.09851 170.3
[M]- 307.09961 170.3
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.