CID 3044013

Brn 1024690

Structural Information

Molecular Formula
C12H11N3O4S2
SMILES
C1COCCN1C(=O)C2=CSC(=N2)C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O4S2/c16-12(14-3-5-19-6-4-14)8-7-20-11(13-8)9-1-2-10(21-9)15(17)18/h1-2,7H,3-6H2
InChIKey
YXMWZHHHGNBVMA-UHFFFAOYSA-N
Compound name
morpholin-4-yl-[2-(5-nitrothiophen-2-yl)-1,3-thiazol-4-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0191 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.02638 169.6
[M+Na]+ 348.00832 176.7
[M-H]- 324.01182 178.3
[M+NH4]+ 343.05292 182.9
[M+K]+ 363.98226 170.0
[M+H-H2O]+ 308.01636 167.5
[M+HCOO]- 370.01730 182.0
[M+CH3COO]- 384.03295 193.8
[M+Na-2H]- 345.99377 170.1
[M]+ 325.01855 169.1
[M]- 325.01965 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.