CID 3077116

2-thiophenecarboxamide, 5-methyl-n-(2-(4-morpholinyl)ethyl)-4-nitro-, monohydrochloride

Structural Information

Molecular Formula
C12H17N3O4S
SMILES
CC1=C(C=C(S1)C(=O)NCCN2CCOCC2)[N+](=O)[O-]
InChI
InChI=1S/C12H17N3O4S/c1-9-10(15(17)18)8-11(20-9)12(16)13-2-3-14-4-6-19-7-5-14/h8H,2-7H2,1H3,(H,13,16)
InChIKey
UDAVZTVQRAQODF-UHFFFAOYSA-N
Compound name
5-methyl-N-(2-morpholin-4-ylethyl)-4-nitrothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.09396 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.101236 166.5
[M+Na]+ 322.083178 169.9
[M-H]- 298.086684 171.9
[M+NH4]+ 317.127783 179.6
[M+K]+ 338.057118 164.2
[M+H-H2O]+ 282.091220 163.4
[M+HCOO]- 344.092161 182.3
[M+CH3COO]- 358.107811 195.3
[M+Na-2H]- 320.068626 168.5
[M]+ 299.09341142 164.3
[M]- 299.09450858 164.3
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.