CID 1042485

(2e)-3-[3-(2,3-dihydro-1h-indole-1-sulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C19H19NO6S
SMILES
COC1=C(C(=CC(=C1)/C=C/C(=O)O)S(=O)(=O)N2CCC3=CC=CC=C32)OC
InChI
InChI=1S/C19H19NO6S/c1-25-16-11-13(7-8-18(21)22)12-17(19(16)26-2)27(23,24)20-10-9-14-5-3-4-6-15(14)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)/b8-7+
InChIKey
VOCNVRJXSJPINX-BQYQJAHWSA-N
Compound name
(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

389.09332 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.100596 189.6
[M+Na]+ 412.082538 197.5
[M-H]- 388.086044 194.9
[M+NH4]+ 407.127143 202.3
[M+K]+ 428.056478 193.3
[M+H-H2O]+ 372.090580 182.9
[M+HCOO]- 434.091521 202.8
[M+CH3COO]- 448.107171 213.7
[M+Na-2H]- 410.067986 189.9
[M]+ 389.09277142 195.9
[M]- 389.09386858 195.9
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.