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]+ 299.14238 172.6
[M+Na]+ 321.12432 177.3
[M-H]- 297.12782 176.0
[M+NH4]+ 316.16892 189.6
[M+K]+ 337.09826 175.1
[M+H-H2O]+ 281.13236 165.6
[M+HCOO]- 343.13330 190.6
[M+CH3COO]- 357.14895 207.9
[M+Na-2H]- 319.10977 169.2
[M]+ 298.13455 177.2
[M]- 298.13565 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.