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]+ 283.07468 164.4
[M+Na]+ 305.05662 169.7
[M-H]- 281.06012 167.0
[M+NH4]+ 300.10122 183.4
[M+K]+ 321.03056 167.2
[M+H-H2O]+ 265.06466 159.3
[M+HCOO]- 327.06560 180.6
[M+CH3COO]- 341.08125 199.3
[M+Na-2H]- 303.04207 161.4
[M]+ 282.06685 164.9
[M]- 282.06795 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.