CID 779298

(2e)-3-(4-{[(furan-2-yl)methyl]sulfamoyl}phenyl)prop-2-enoic acid

Structural Information

Molecular Formula
C14H13NO5S
SMILES
C1=COC(=C1)CNS(=O)(=O)C2=CC=C(C=C2)/C=C/C(=O)O
InChI
InChI=1S/C14H13NO5S/c16-14(17)8-5-11-3-6-13(7-4-11)21(18,19)15-10-12-2-1-9-20-12/h1-9,15H,10H2,(H,16,17)/b8-5+
InChIKey
VIBKQPVIIPWFQU-VMPITWQZSA-N
Compound name
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

307.05145 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.05873 168.4
[M+Na]+ 330.04067 175.5
[M-H]- 306.04417 174.8
[M+NH4]+ 325.08527 182.8
[M+K]+ 346.01461 172.3
[M+H-H2O]+ 290.04871 162.0
[M+HCOO]- 352.04965 186.4
[M+CH3COO]- 366.06530 197.2
[M+Na-2H]- 328.02612 171.5
[M]+ 307.05090 172.0
[M]- 307.05200 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.