CID 663444

120729-97-7

Structural Information

Molecular Formula
C14H18N2O4S
SMILES
CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)N(C=C2C(=O)O)C
InChI
InChI=1S/C14H18N2O4S/c1-4-16(5-2)21(19,20)10-6-7-13-11(8-10)12(14(17)18)9-15(13)3/h6-9H,4-5H2,1-3H3,(H,17,18)
InChIKey
ACERAJYCCLKTDM-UHFFFAOYSA-N
Compound name
5-(diethylsulfamoyl)-1-methylindole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

310.09872 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10600 169.5
[M+Na]+ 333.08794 178.9
[M-H]- 309.09144 173.8
[M+NH4]+ 328.13254 186.4
[M+K]+ 349.06188 176.1
[M+H-H2O]+ 293.09598 163.5
[M+HCOO]- 355.09692 186.6
[M+CH3COO]- 369.11257 206.2
[M+Na-2H]- 331.07339 171.5
[M]+ 310.09817 177.4
[M]- 310.09927 177.4
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.