CID 121230774

1796888-45-3

Structural Information

Molecular Formula
C13H20N2O3S
SMILES
CC1=CSC(=C1NC(=O)C(C)NC(C)C)C(=O)OC
InChI
InChI=1S/C13H20N2O3S/c1-7(2)14-9(4)12(16)15-10-8(3)6-19-11(10)13(17)18-5/h6-7,9,14H,1-5H3,(H,15,16)
InChIKey
MHGQFYHUUMZHET-UHFFFAOYSA-N
Compound name
methyl 4-methyl-3-[2-(propan-2-ylamino)propanoylamino]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.11948 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.126756 168.5
[M+Na]+ 307.108698 173.3
[M-H]- 283.112204 172.2
[M+NH4]+ 302.153303 186.0
[M+K]+ 323.082638 172.0
[M+H-H2O]+ 267.116740 161.9
[M+HCOO]- 329.117681 185.8
[M+CH3COO]- 343.133331 205.9
[M+Na-2H]- 305.094146 164.5
[M]+ 284.11893142 172.2
[M]- 284.12002858 172.2
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.