CID 11788372

1,2-benzisoxazole-3-carboxaldehyde

Structural Information

Molecular Formula
C8H5NO2
SMILES
C1=CC=C2C(=C1)C(=NO2)C=O
InChI
InChI=1S/C8H5NO2/c10-5-7-6-3-1-2-4-8(6)11-9-7/h1-5H
InChIKey
BCFOTUOMXLELAR-UHFFFAOYSA-N
Compound name
1,2-benzoxazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

147.03203 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03931 122.9
[M+Na]+ 170.02125 134.6
[M-H]- 146.02475 127.8
[M+NH4]+ 165.06585 144.9
[M+K]+ 185.99519 133.4
[M+H-H2O]+ 130.02929 117.3
[M+HCOO]- 192.03023 148.5
[M+CH3COO]- 206.04588 139.0
[M+Na-2H]- 168.00670 133.5
[M]+ 147.03148 127.2
[M]- 147.03258 127.2
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