CID 1675019

299953-51-8

Structural Information

Molecular Formula
C13H12N2O3S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)/C=C/C(=O)O)C#N
InChI
InChI=1S/C13H12N2O3S/c14-7-9-8-3-1-2-4-10(8)19-13(9)15-11(16)5-6-12(17)18/h5-6H,1-4H2,(H,15,16)(H,17,18)/b6-5+
InChIKey
GDNQGWDLWYBAMQ-AATRIKPKSA-N
Compound name
(E)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.05685 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06413 170.7
[M+Na]+ 299.04607 179.3
[M-H]- 275.04957 173.4
[M+NH4]+ 294.09067 187.3
[M+K]+ 315.02001 173.8
[M+H-H2O]+ 259.05411 158.9
[M+HCOO]- 321.05505 182.1
[M+CH3COO]- 335.07070 206.0
[M+Na-2H]- 297.03152 169.4
[M]+ 276.05630 165.2
[M]- 276.05740 165.2
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.