CID 5863903

611185-67-2

Structural Information

Molecular Formula
C21H26N2O2S2
SMILES
CCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CCCC)/SC1=S
InChI
InChI=1S/C21H26N2O2S2/c1-3-5-7-10-14-23-20(25)18(27-21(23)26)17-15-11-8-9-12-16(15)22(19(17)24)13-6-4-2/h8-9,11-12H,3-7,10,13-14H2,1-2H3/b18-17-
InChIKey
PCOFZVNLDSHHQS-ZCXUNETKSA-N
Compound name
(5Z)-5-(1-butyl-2-oxoindol-3-ylidene)-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1436 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15088 197.8
[M+Na]+ 425.13282 206.7
[M-H]- 401.13632 202.5
[M+NH4]+ 420.17742 212.7
[M+K]+ 441.10676 199.0
[M+H-H2O]+ 385.14086 192.1
[M+HCOO]- 447.14180 205.4
[M+CH3COO]- 461.15745 221.6
[M+Na-2H]- 423.11827 189.2
[M]+ 402.14305 202.9
[M]- 402.14415 202.9
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.