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]+ 285.12676 168.5
[M+Na]+ 307.10870 173.3
[M-H]- 283.11220 172.2
[M+NH4]+ 302.15330 186.0
[M+K]+ 323.08264 172.0
[M+H-H2O]+ 267.11674 161.9
[M+HCOO]- 329.11768 185.8
[M+CH3COO]- 343.13333 205.9
[M+Na-2H]- 305.09415 164.5
[M]+ 284.11893 172.2
[M]- 284.12003 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.