CID 88503

2-(2-tert-butyl-5-methylphenoxy)aniline

Structural Information

Molecular Formula
C17H21NO
SMILES
CC1=CC(=C(C=C1)C(C)(C)C)OC2=CC=CC=C2N
InChI
InChI=1S/C17H21NO/c1-12-9-10-13(17(2,3)4)16(11-12)19-15-8-6-5-7-14(15)18/h5-11H,18H2,1-4H3
InChIKey
XOQCIBMHBHDBQP-UHFFFAOYSA-N
Compound name
2-(2-tert-butyl-5-methylphenoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

255.16231 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.169586 161.3
[M+Na]+ 278.151528 169.1
[M-H]- 254.155034 168.1
[M+NH4]+ 273.196133 178.4
[M+K]+ 294.125468 165.2
[M+H-H2O]+ 238.159570 154.2
[M+HCOO]- 300.160511 183.7
[M+CH3COO]- 314.176161 200.5
[M+Na-2H]- 276.136976 165.6
[M]+ 255.16176142 161.8
[M]- 255.16285858 161.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe