CID 4807

O-phthalaldehyde

Structural Information

Molecular Formula
C8H6O2
SMILES
C1=CC=C(C(=C1)C=O)C=O
InChI
InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
InChIKey
ZWLUXSQADUDCSB-UHFFFAOYSA-N
Compound name
phthalaldehyde
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

1214
References

70765
Patents

134.03677 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.04405 121.8
[M+Na]+ 157.02599 131.3
[M-H]- 133.02949 126.1
[M+NH4]+ 152.07059 144.0
[M+K]+ 172.99993 129.6
[M+H-H2O]+ 117.03403 116.8
[M+HCOO]- 179.03497 147.7
[M+CH3COO]- 193.05062 171.7
[M+Na-2H]- 155.01144 130.2
[M]+ 134.03622 123.4
[M]- 134.03732 123.4
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.