CID 167727047

7-chloro-1,2-benzoxazole-3-carbaldehyde

Structural Information

Molecular Formula
C8H4ClNO2
SMILES
C1=CC2=C(C(=C1)Cl)ON=C2C=O
InChI
InChI=1S/C8H4ClNO2/c9-6-3-1-2-5-7(4-11)10-12-8(5)6/h1-4H
InChIKey
LNJZZUMZTMGUPF-UHFFFAOYSA-N
Compound name
7-chloro-1,2-benzoxazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.99306 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.000336 130.2
[M+Na]+ 203.982278 143.5
[M-H]- 179.985784 135.1
[M+NH4]+ 199.026883 151.8
[M+K]+ 219.956218 140.4
[M+H-H2O]+ 163.990320 125.2
[M+HCOO]- 225.991261 150.9
[M+CH3COO]- 240.006911 146.0
[M+Na-2H]- 201.967726 139.4
[M]+ 180.99251142 136.7
[M]- 180.99360858 136.7
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.