CID 167739269

2-amino-4-ethynylbenzaldehyde

Structural Information

Molecular Formula
C9H7NO
SMILES
C#CC1=CC(=C(C=C1)C=O)N
InChI
InChI=1S/C9H7NO/c1-2-7-3-4-8(6-11)9(10)5-7/h1,3-6H,10H2
InChIKey
WUHVEYVTWNJAEA-UHFFFAOYSA-N
Compound name
2-amino-4-ethynylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

145.05276 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06004 131.4
[M+Na]+ 168.04198 142.6
[M-H]- 144.04548 133.7
[M+NH4]+ 163.08658 150.3
[M+K]+ 184.01592 138.5
[M+H-H2O]+ 128.05002 120.2
[M+HCOO]- 190.05096 150.8
[M+CH3COO]- 204.06661 185.7
[M+Na-2H]- 166.02743 136.3
[M]+ 145.05221 125.1
[M]- 145.05331 125.1
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

No patent data available for this compound.