CID 3077120

133628-32-7

Structural Information

Molecular Formula
C13H19N3O5S
SMILES
CC1=C(C=C(S1)C(=O)N[C@@H](CCCCN)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C13H19N3O5S/c1-8-10(16(19)20)7-11(22-8)12(17)15-9(13(18)21-2)5-3-4-6-14/h7,9H,3-6,14H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKey
FQSKCSKKVHBYIS-VIFPVBQESA-N
Compound name
methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.10455 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11183 175.3
[M+Na]+ 352.09377 178.2
[M-H]- 328.09727 177.8
[M+NH4]+ 347.13837 189.2
[M+K]+ 368.06771 172.1
[M+H-H2O]+ 312.10181 172.3
[M+HCOO]- 374.10275 193.8
[M+CH3COO]- 388.11840 204.8
[M+Na-2H]- 350.07922 173.9
[M]+ 329.10400 176.2
[M]- 329.10510 176.2
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.