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 169.1
[M+Na]+ 287.04607 178.6
[M-H]- 263.04957 172.4
[M+NH4]+ 282.09067 187.8
[M+K]+ 303.02001 174.1
[M+H-H2O]+ 247.05411 157.6
[M+HCOO]- 309.05505 182.5
[M+CH3COO]- 323.07070 204.5
[M+Na-2H]- 285.03152 167.0
[M]+ 264.05630 166.1
[M]- 264.05740 166.1
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.