CID 55285812

2-ethynyl-4-methoxyaniline

Structural Information

Molecular Formula
C9H9NO
SMILES
COC1=CC(=C(C=C1)N)C#C
InChI
InChI=1S/C9H9NO/c1-3-7-6-8(11-2)4-5-9(7)10/h1,4-6H,10H2,2H3
InChIKey
IIZGBEKBGGNNDC-UHFFFAOYSA-N
Compound name
2-ethynyl-4-methoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

147.06842 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 131.4
[M+Na]+ 170.05764 142.3
[M-H]- 146.06114 133.7
[M+NH4]+ 165.10224 150.3
[M+K]+ 186.03158 138.8
[M+H-H2O]+ 130.06568 120.2
[M+HCOO]- 192.06662 150.7
[M+CH3COO]- 206.08227 186.5
[M+Na-2H]- 168.04309 136.4
[M]+ 147.06787 125.7
[M]- 147.06897 125.7
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