CID 3368159

5-chloro-2-(3-methylphenoxy)aniline

Structural Information

Molecular Formula
C13H12ClNO
SMILES
CC1=CC(=CC=C1)OC2=C(C=C(C=C2)Cl)N
InChI
InChI=1S/C13H12ClNO/c1-9-3-2-4-11(7-9)16-13-6-5-10(14)8-12(13)15/h2-8H,15H2,1H3
InChIKey
KBUUENZGTGZADQ-UHFFFAOYSA-N
Compound name
5-chloro-2-(3-methylphenoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

233.06075 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.068026 149.6
[M+Na]+ 256.049968 159.5
[M-H]- 232.053474 156.4
[M+NH4]+ 251.094573 168.3
[M+K]+ 272.023908 154.1
[M+H-H2O]+ 216.058010 143.5
[M+HCOO]- 278.058951 170.4
[M+CH3COO]- 292.074601 192.4
[M+Na-2H]- 254.035416 154.9
[M]+ 233.06020142 151.5
[M]- 233.06129858 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.