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]+ 146.060036 131.4
[M+Na]+ 168.041978 142.6
[M-H]- 144.045484 133.7
[M+NH4]+ 163.086583 150.3
[M+K]+ 184.015918 138.5
[M+H-H2O]+ 128.050020 120.2
[M+HCOO]- 190.050961 150.8
[M+CH3COO]- 204.066611 185.7
[M+Na-2H]- 166.027426 136.3
[M]+ 145.05221142 125.1
[M]- 145.05330858 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.