CID 5794342

611185-68-3

Structural Information

Molecular Formula
C22H28N2O2S2
SMILES
CCCCCCCN1C2=CC=CC=C2/C(=C/3\C(=O)N(C(=S)S3)CC(C)C)/C1=O
InChI
InChI=1S/C22H28N2O2S2/c1-4-5-6-7-10-13-23-17-12-9-8-11-16(17)18(20(23)25)19-21(26)24(14-15(2)3)22(27)28-19/h8-9,11-12,15H,4-7,10,13-14H2,1-3H3/b19-18-
InChIKey
AJZAAJKGCBRPAA-HNENSFHCSA-N
Compound name
(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1592 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16648 201.8
[M+Na]+ 439.14842 209.8
[M-H]- 415.15192 206.4
[M+NH4]+ 434.19302 216.1
[M+K]+ 455.12236 202.5
[M+H-H2O]+ 399.15646 196.3
[M+HCOO]- 461.15740 208.1
[M+CH3COO]- 475.17305 225.3
[M+Na-2H]- 437.13387 192.1
[M]+ 416.15865 206.7
[M]- 416.15975 206.7
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.