CID 4983110

3-({3-carbamoyl-4h,5h,6h-cyclopenta[b]thiophen-2-yl}carbamoyl)propanoic acid

Structural Information

Molecular Formula
C12H14N2O4S
SMILES
C1CC2=C(C1)SC(=C2C(=O)N)NC(=O)CCC(=O)O
InChI
InChI=1S/C12H14N2O4S/c13-11(18)10-6-2-1-3-7(6)19-12(10)14-8(15)4-5-9(16)17/h1-5H2,(H2,13,18)(H,14,15)(H,16,17)
InChIKey
MYHMYWHHVFPELS-UHFFFAOYSA-N
Compound name
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0674 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.074676 164.4
[M+Na]+ 305.056618 169.7
[M-H]- 281.060124 167.0
[M+NH4]+ 300.101223 183.4
[M+K]+ 321.030558 167.2
[M+H-H2O]+ 265.064660 159.3
[M+HCOO]- 327.065601 180.6
[M+CH3COO]- 341.081251 199.3
[M+Na-2H]- 303.042066 161.4
[M]+ 282.06685142 164.9
[M]- 282.06794858 164.9
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.