CID 9999433

Schembl5895989

Structural Information

Molecular Formula
C18H12ClNO4S
SMILES
C1=CC=C(C(=C1)C2=CC=C(S2)/C=C(/C(=O)O)\NC(=O)C3=CC=CO3)Cl
InChI
InChI=1S/C18H12ClNO4S/c19-13-5-2-1-4-12(13)16-8-7-11(25-16)10-14(18(22)23)20-17(21)15-6-3-9-24-15/h1-10H,(H,20,21)(H,22,23)/b14-10-
InChIKey
GGUCPXLFNMOFTF-UVTDQMKNSA-N
Compound name
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

373.01755 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.02483 188.4
[M+Na]+ 396.00677 196.7
[M-H]- 372.01027 199.1
[M+NH4]+ 391.05137 202.9
[M+K]+ 411.98071 191.9
[M+H-H2O]+ 356.01481 182.9
[M+HCOO]- 418.01575 203.4
[M+CH3COO]- 432.03140 209.0
[M+Na-2H]- 393.99222 185.7
[M]+ 373.01700 194.7
[M]- 373.01810 194.7
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

patents stripe