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]+ 298.121996 170.2
[M+Na]+ 320.103938 174.3
[M-H]- 296.107444 175.6
[M+NH4]+ 315.148543 186.8
[M+K]+ 336.077878 167.6
[M+H-H2O]+ 280.111980 167.5
[M+HCOO]- 342.112921 188.5
[M+CH3COO]- 356.128571 195.8
[M+Na-2H]- 318.089386 169.5
[M]+ 297.11417142 168.7
[M]- 297.11526858 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.