CID 93614

Brn 0558845

Structural Information

Molecular Formula
C12H15N3O3S
SMILES
CN1CCC2CC1N(C2)C(=O)C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O3S/c1-13-5-4-8-6-10(13)14(7-8)12(16)9-2-3-11(19-9)15(17)18/h2-3,8,10H,4-7H2,1H3
InChIKey
WNDHIVCXRIBPCM-UHFFFAOYSA-N
Compound name
(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-(5-nitrothiophen-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.0834 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09068 159.0
[M+Na]+ 304.07262 168.1
[M+NH4]+ 299.11722 166.8
[M+K]+ 320.04656 167.6
[M-H]- 280.07612 160.8
[M+Na-2H]- 302.05807 160.3
[M]+ 281.08285 160.7
[M]- 281.08395 160.7
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.