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]+ 330.111826 175.3
[M+Na]+ 352.093768 178.2
[M-H]- 328.097274 177.8
[M+NH4]+ 347.138373 189.2
[M+K]+ 368.067708 172.1
[M+H-H2O]+ 312.101810 172.3
[M+HCOO]- 374.102751 193.8
[M+CH3COO]- 388.118401 204.8
[M+Na-2H]- 350.079216 173.9
[M]+ 329.10400142 176.2
[M]- 329.10509858 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.