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]+ 390.10060 189.6
[M+Na]+ 412.08254 197.5
[M-H]- 388.08604 194.9
[M+NH4]+ 407.12714 202.3
[M+K]+ 428.05648 193.3
[M+H-H2O]+ 372.09058 182.9
[M+HCOO]- 434.09152 202.8
[M+CH3COO]- 448.10717 213.7
[M+Na-2H]- 410.06799 189.9
[M]+ 389.09277 195.9
[M]- 389.09387 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.