CID 18354602

208772-23-0

Structural Information

Molecular Formula
C8H5NO3
SMILES
C1=CC(=C2C(=C1)OC=N2)C(=O)O
InChI
InChI=1S/C8H5NO3/c10-8(11)5-2-1-3-6-7(5)9-4-12-6/h1-4H,(H,10,11)
InChIKey
KRCCCWVXRVDONW-UHFFFAOYSA-N
Compound name
1,3-benzoxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

176
Patents

163.02695 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.03423 127.2
[M+Na]+ 186.01617 137.9
[M-H]- 162.01967 130.8
[M+NH4]+ 181.06077 147.6
[M+K]+ 201.99011 136.9
[M+H-H2O]+ 146.02421 121.6
[M+HCOO]- 208.02515 150.4
[M+CH3COO]- 222.04080 172.7
[M+Na-2H]- 184.00162 136.1
[M]+ 163.02640 130.4
[M]- 163.02750 130.4
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