CID 71073

1,2-benzisoxazole

Structural Information

Molecular Formula
C7H5NO
SMILES
C1=CC=C2C(=C1)C=NO2
InChI
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
InChIKey
KTZQTRPPVKQPFO-UHFFFAOYSA-N
Compound name
1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

89
References

77102
Patents

119.03712 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.04440 117.1
[M+Na]+ 142.02634 132.2
[M+NH4]+ 137.07094 127.4
[M+K]+ 158.00028 127.2
[M-H]- 118.02984 121.1
[M+Na-2H]- 140.01179 125.7
[M]+ 119.03657 120.5
[M]- 119.03767 120.5
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