CID 38161

Icr 424

Structural Information

Molecular Formula

C₂₂H₂₁ClN₂S

SMILES

C1=CC=C2C=C3C(=CC2=C1)C(=C4C=CC=CC4=N3)NCCCSCCCl

InChI

InChI=1S/C22H21ClN2S/c23-10-13-26-12-5-11-24-22-18-8-3-4-9-20(18)25-21-15-17-7-2-1-6-16(17)14-19(21)22/h1-4,6-9,14-15H,5,10-13H2,(H,24,25)

InChIKey

ISTUCXHWNLXXTK-UHFFFAOYSA-N

Compound name

N-[3-(2-chloroethylsulfanyl)propyl]benzo[b]acridin-12-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 380.1114 Da
Monoisotopic Mass: 6.0
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]+	381.118676	183.9
[M+Na]+	403.100618	193.6
[M-H]-	379.104124	188.0
[M+NH4]+	398.145223	199.0
[M+K]+	419.074558	184.3
[M+H-H2O]+	363.108660	175.7
[M+HCOO]-	425.109601	195.0
[M+CH3COO]-	439.125251	193.8
[M+Na-2H]-	401.086066	191.4
[M]+	380.11085142	191.3
[M]-	380.11194858	191.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.