CID 10240

Captodiame

Structural Information

Molecular Formula
C21H29NS2
SMILES
CCCCSC1=CC=C(C=C1)C(C2=CC=CC=C2)SCCN(C)C
InChI
InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3
InChIKey
IZLPZXSZLLELBJ-UHFFFAOYSA-N
Compound name
2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

17
References

1105
Patents

359.17413 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18141 182.6
[M+Na]+ 382.16335 194.6
[M+NH4]+ 377.20795 192.1
[M+K]+ 398.13729 181.7
[M-H]- 358.16685 189.0
[M+Na-2H]- 380.14880 190.6
[M]+ 359.17358 187.3
[M]- 359.17468 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe