CID 88519

Einecs 243-783-6

Structural Information

Molecular Formula

C₂₄H₂₈N₂O₂S

SMILES

CC1=CC=C(C=C1)S(=O)OC(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C

InChI

InChI=1S/C24H28N2O2S/c1-18-6-16-23(17-7-18)29(27)28-24(19-8-12-21(13-9-19)25(2)3)20-10-14-22(15-11-20)26(4)5/h6-17,24H,1-5H3

InChIKey

PFRXVBQHUSKFSS-UHFFFAOYSA-N

Compound name

bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfinate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 408.18716 Da
Monoisotopic Mass: 5.3
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]+	409.194436	199.8
[M+Na]+	431.176378	203.9
[M-H]-	407.179884	211.5
[M+NH4]+	426.220983	210.9
[M+K]+	447.150318	200.8
[M+H-H2O]+	391.184420	189.2
[M+HCOO]-	453.185361	218.2
[M+CH3COO]-	467.201011	236.1
[M+Na-2H]-	429.161826	198.1
[M]+	408.18661142	205.0
[M]-	408.18770858	205.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe