CID 2312594

4-[4-(2-methylbutan-2-yl)phenoxy]aniline hydrochloride

Structural Information

Molecular Formula
C17H21NO
SMILES
CCC(C)(C)C1=CC=C(C=C1)OC2=CC=C(C=C2)N
InChI
InChI=1S/C17H21NO/c1-4-17(2,3)13-5-9-15(10-6-13)19-16-11-7-14(18)8-12-16/h5-12H,4,18H2,1-3H3
InChIKey
WBBJEKAHJPQRFN-UHFFFAOYSA-N
Compound name
4-[4-(2-methylbutan-2-yl)phenoxy]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

46
Patents

255.16231 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.16959 161.3
[M+Na]+ 278.15153 168.1
[M-H]- 254.15503 167.6
[M+NH4]+ 273.19613 178.0
[M+K]+ 294.12547 164.1
[M+H-H2O]+ 238.15957 154.0
[M+HCOO]- 300.16051 183.7
[M+CH3COO]- 314.17616 200.0
[M+Na-2H]- 276.13698 166.4
[M]+ 255.16176 161.5
[M]- 255.16286 161.5
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

patents stripe