CID 85546964

Dtxsid401028700

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O

SMILES

C1=CC=C(C=C1)OC2=C(C(=C(C=C2)N)N)Cl

InChI

InChI=1S/C12H11ClN2O/c13-11-10(7-6-9(14)12(11)15)16-8-4-2-1-3-5-8/h1-7H,14-15H2

InChIKey

BDNAPZRRMBYQEC-UHFFFAOYSA-N

Compound name

3-chloro-4-phenoxybenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1
Patents: 234.05598 Da
Monoisotopic Mass: 2.7
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]+	235.063256	149.9
[M+Na]+	257.045198	159.4
[M-H]-	233.048704	156.3
[M+NH4]+	252.089803	167.9
[M+K]+	273.019138	153.8
[M+H-H2O]+	217.053240	143.7
[M+HCOO]-	279.054181	171.5
[M+CH3COO]-	293.069831	193.9
[M+Na-2H]-	255.030646	155.0
[M]+	234.05543142	149.8
[M]-	234.05652858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe