CID 69865

771-26-6

Structural Information

Molecular Formula
C8H7NO3
SMILES
C1C(=O)N(C2=CC=CC=C2O1)O
InChI
InChI=1S/C8H7NO3/c10-8-5-12-7-4-2-1-3-6(7)9(8)11/h1-4,11H,5H2
InChIKey
PTSQWRVYIPQDJA-UHFFFAOYSA-N
Compound name
4-hydroxy-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

25
Patents

165.04259 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 129.2
[M+Na]+ 188.03181 138.2
[M-H]- 164.03531 132.0
[M+NH4]+ 183.07641 147.7
[M+K]+ 204.00575 137.1
[M+H-H2O]+ 148.03985 123.0
[M+HCOO]- 210.04079 148.3
[M+CH3COO]- 224.05644 174.1
[M+Na-2H]- 186.01726 138.3
[M]+ 165.04204 128.4
[M]- 165.04314 128.4
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