CID 4334490

312915-07-4

Structural Information

Molecular Formula
C12H12N2O3S
SMILES
C1CC2=C(C1)SC(=C2C#N)NC(=O)CCC(=O)O
InChI
InChI=1S/C12H12N2O3S/c13-6-8-7-2-1-3-9(7)18-12(8)14-10(15)4-5-11(16)17/h1-5H2,(H,14,15)(H,16,17)
InChIKey
CBZQKTUXYAJFKN-UHFFFAOYSA-N
Compound name
4-[(3-cyano-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

264.05685 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.06413 156.3
[M+Na]+ 287.04607 162.6
[M+NH4]+ 282.09067 159.7
[M+K]+ 303.02001 157.1
[M-H]- 263.04957 148.7
[M+Na-2H]- 285.03152 154.9
[M]+ 264.05630 154.1
[M]- 264.05740 154.1
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.