CID 71587156

23964-59-2

Structural Information

Molecular Formula
C14H22N2O3S
SMILES
CCCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC
InChI
InChI=1S/C14H22N2O3S/c1-5-6-7-15-10(3)13(17)16-11-9(2)8-20-12(11)14(18)19-4/h8,10,15H,5-7H2,1-4H3,(H,16,17)
InChIKey
OVTPOWDRCMHWHU-UHFFFAOYSA-N
Compound name
methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1351 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.142376 172.6
[M+Na]+ 321.124318 177.3
[M-H]- 297.127824 176.0
[M+NH4]+ 316.168923 189.6
[M+K]+ 337.098258 175.1
[M+H-H2O]+ 281.132360 165.6
[M+HCOO]- 343.133301 190.6
[M+CH3COO]- 357.148951 207.9
[M+Na-2H]- 319.109766 169.2
[M]+ 298.13455142 177.2
[M]- 298.13564858 177.2
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.