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]+ 403.150876 197.8
[M+Na]+ 425.132818 206.7
[M-H]- 401.136324 202.5
[M+NH4]+ 420.177423 212.7
[M+K]+ 441.106758 199.0
[M+H-H2O]+ 385.140860 192.1
[M+HCOO]- 447.141801 205.4
[M+CH3COO]- 461.157451 221.6
[M+Na-2H]- 423.118266 189.2
[M]+ 402.14305142 202.9
[M]- 402.14414858 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.