CID 37983

38237-76-2

Structural Information

Molecular Formula
C12H17NO
SMILES
CCCCCC(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C12H17NO/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9H,2-5,13H2,1H3
InChIKey
YDQJFPLRVSPPGE-UHFFFAOYSA-N
Compound name
1-(4-aminophenyl)hexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

19
Patents

191.13101 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.138286 144.5
[M+Na]+ 214.120228 150.7
[M-H]- 190.123734 147.4
[M+NH4]+ 209.164833 163.7
[M+K]+ 230.094168 148.1
[M+H-H2O]+ 174.128270 138.2
[M+HCOO]- 236.129211 167.9
[M+CH3COO]- 250.144861 187.7
[M+Na-2H]- 212.105676 148.4
[M]+ 191.13046142 144.2
[M]- 191.13155858 144.2
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