CID 3062788

Brn 5584925

Structural Information

Molecular Formula
C20H31NS3
SMILES
CCCCSCCN1C=C(C2=CC=CC=C21)SCCSCCCC
InChI
InChI=1S/C20H31NS3/c1-3-5-12-22-14-11-21-17-20(18-9-7-8-10-19(18)21)24-16-15-23-13-6-4-2/h7-10,17H,3-6,11-16H2,1-2H3
InChIKey
HZYVCLWVBSSAGV-UHFFFAOYSA-N
Compound name
1-(2-butylsulfanylethyl)-3-(2-butylsulfanylethylsulfanyl)indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.16187 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16915 184.1
[M+Na]+ 404.15109 192.1
[M-H]- 380.15459 185.6
[M+NH4]+ 399.19569 199.3
[M+K]+ 420.12503 183.3
[M+H-H2O]+ 364.15913 177.6
[M+HCOO]- 426.16007 189.7
[M+CH3COO]- 440.17572 218.6
[M+Na-2H]- 402.13654 181.4
[M]+ 381.16132 192.7
[M]- 381.16242 192.7
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.