CID 3077118

2-thiophenecarboxamide, 5-methyl-4-nitro-n-(3-(1-pyrrolidinyl)propyl)-, monohydrochloride

Structural Information

Molecular Formula
C13H19N3O3S
SMILES
CC1=C(C=C(S1)C(=O)NCCCN2CCCC2)[N+](=O)[O-]
InChI
InChI=1S/C13H19N3O3S/c1-10-11(16(18)19)9-12(20-10)13(17)14-5-4-8-15-6-2-3-7-15/h9H,2-8H2,1H3,(H,14,17)
InChIKey
LDDPCGJIZMOKMV-UHFFFAOYSA-N
Compound name
5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.11472 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12200 170.2
[M+Na]+ 320.10394 174.3
[M-H]- 296.10744 175.6
[M+NH4]+ 315.14854 186.8
[M+K]+ 336.07788 167.6
[M+H-H2O]+ 280.11198 167.5
[M+HCOO]- 342.11292 188.5
[M+CH3COO]- 356.12857 195.8
[M+Na-2H]- 318.08939 169.5
[M]+ 297.11417 168.7
[M]- 297.11527 168.7
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.