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

6
Annotation Hits: 17
References: 1139
Patents: 359.17413 Da
Monoisotopic Mass: 5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	360.18141	184.3
[M+Na]+	382.16335	188.2
[M-H]-	358.16685	190.6
[M+NH4]+	377.20795	198.0
[M+K]+	398.13729	182.0
[M+H-H2O]+	342.17139	175.4
[M+HCOO]-	404.17233	195.9
[M+CH3COO]-	418.18798	220.7
[M+Na-2H]-	380.14880	182.3
[M]+	359.17358	189.0
[M]-	359.17468	189.0

Literature stripe

literature stripe

Patent stripe

patents stripe