CID 12668862

4-(prop-2-yn-1-yloxy)aniline

Structural Information

Molecular Formula
C9H9NO
SMILES
C#CCOC1=CC=C(C=C1)N
InChI
InChI=1S/C9H9NO/c1-2-7-11-9-5-3-8(10)4-6-9/h1,3-6H,7,10H2
InChIKey
FPLSLCJCSKFAMA-UHFFFAOYSA-N
Compound name
4-prop-2-ynoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

356
Patents

147.06842 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 131.8
[M+Na]+ 170.057638 142.0
[M-H]- 146.061144 133.7
[M+NH4]+ 165.102243 150.5
[M+K]+ 186.031578 138.3
[M+H-H2O]+ 130.065680 120.3
[M+HCOO]- 192.066621 151.1
[M+CH3COO]- 206.082271 185.5
[M+Na-2H]- 168.043086 137.5
[M]+ 147.06787142 125.8
[M]- 147.06896858 125.8
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