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]+ 300.10124 166.5
[M+Na]+ 322.08318 169.9
[M-H]- 298.08668 171.9
[M+NH4]+ 317.12778 179.6
[M+K]+ 338.05712 164.2
[M+H-H2O]+ 282.09122 163.4
[M+HCOO]- 344.09216 182.3
[M+CH3COO]- 358.10781 195.3
[M+Na-2H]- 320.06863 168.5
[M]+ 299.09341 164.3
[M]- 299.09451 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.