CID 135409133

Nsc658791

Structural Information

Molecular Formula
C21H20N2O4S
SMILES
COC1=C(C=C(C=C1)CCNC(=S)/N=C/C2=C(C3=CC=CC=C3C2=O)O)OC
InChI
InChI=1S/C21H20N2O4S/c1-26-17-8-7-13(11-18(17)27-2)9-10-22-21(28)23-12-16-19(24)14-5-3-4-6-15(14)20(16)25/h3-8,11-12,24H,9-10H2,1-2H3,(H,22,28)/b23-12+
InChIKey
RSFQVHAHTBDLFY-FSJBWODESA-N
Compound name
(3E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.11438 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12166 193.7
[M+Na]+ 419.10360 201.3
[M-H]- 395.10710 201.7
[M+NH4]+ 414.14820 208.0
[M+K]+ 435.07754 196.0
[M+H-H2O]+ 379.11164 186.0
[M+HCOO]- 441.11258 213.3
[M+CH3COO]- 455.12823 225.0
[M+Na-2H]- 417.08905 193.4
[M]+ 396.11383 200.5
[M]- 396.11493 200.5
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

No patent data available for this compound.