CID 169502008

Didesmethylchlorprothixene

Structural Information

Molecular Formula

C₁₆H₁₄ClNS

SMILES

C1=CC=C2C(=C1)C(=CCCN)C3=C(S2)C=CC(=C3)Cl

InChI

InChI=1S/C16H14ClNS/c17-11-7-8-16-14(10-11)12(5-3-9-18)13-4-1-2-6-15(13)19-16/h1-2,4-8,10H,3,9,18H2

InChIKey

NNBMGBOYFCXBHF-UHFFFAOYSA-N

Compound name

3-(2-chlorothioxanthen-9-ylidene)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 287.05356 Da
Monoisotopic Mass: 4.2
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]+	288.060836	160.4
[M+Na]+	310.042778	169.9
[M-H]-	286.046284	165.0
[M+NH4]+	305.087383	179.6
[M+K]+	326.016718	161.8
[M+H-H2O]+	270.050820	155.0
[M+HCOO]-	332.051761	171.9
[M+CH3COO]-	346.067411	172.0
[M+Na-2H]-	308.028226	164.8
[M]+	287.05301142	162.2
[M]-	287.05410858	162.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.