CID 16429033

623935-86-4

Structural Information

Molecular Formula
C26H27N3O4S2
SMILES
CCOCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C26H27N3O4S2/c1-4-33-14-8-13-28-25(30)23(35-26(28)34)16-19-17-29(20-9-6-5-7-10-20)27-24(19)18-11-12-21(31-2)22(15-18)32-3/h5-7,9-12,15-17H,4,8,13-14H2,1-3H3/b23-16-
InChIKey
SMYILVWTQXAINB-KQWNVCNZSA-N
Compound name
(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.1443 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.15158 222.2
[M+Na]+ 532.13352 231.2
[M-H]- 508.13702 231.9
[M+NH4]+ 527.17812 229.8
[M+K]+ 548.10746 223.4
[M+H-H2O]+ 492.14156 213.9
[M+HCOO]- 554.14250 231.9
[M+CH3COO]- 568.15815 238.3
[M+Na-2H]- 530.11897 213.4
[M]+ 509.14375 230.3
[M]- 509.14485 230.3
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.