CID 163921

4-methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-2-thiophenecarboxylic acid

Structural Information

Molecular Formula
C12H18N2O3S
SMILES
CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)O
InChI
InChI=1S/C12H18N2O3S/c1-4-5-13-8(3)11(15)14-9-7(2)6-18-10(9)12(16)17/h6,8,13H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKey
LUPKINKNYDFRIB-UHFFFAOYSA-N
Compound name
4-methyl-3-[2-(propylamino)propanoylamino]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

15
Patents

270.10382 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.111096 163.5
[M+Na]+ 293.093038 168.5
[M-H]- 269.096544 165.8
[M+NH4]+ 288.137643 180.8
[M+K]+ 309.066978 166.0
[M+H-H2O]+ 253.101080 157.1
[M+HCOO]- 315.102021 180.6
[M+CH3COO]- 329.117671 200.3
[M+Na-2H]- 291.078486 160.6
[M]+ 270.10327142 165.6
[M]- 270.10436858 165.6
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.