CID 263965

3889-13-2

Structural Information

Molecular Formula

C₇H₄N₂O₄

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)O2

InChI

InChI=1S/C7H4N2O4/c10-7-8-5-3-4(9(11)12)1-2-6(5)13-7/h1-3H,(H,8,10)

InChIKey

UTQPEXLRBRAERQ-UHFFFAOYSA-N

Compound name

5-nitro-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 150
Patents: 180.0171 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.02438	129.0
[M+Na]+	203.00632	143.1
[M+NH4]+	198.05092	136.6
[M+K]+	218.98026	142.9
[M-H]-	179.00982	132.1
[M+Na-2H]-	200.99177	134.5
[M]+	180.01655	131.6
[M]-	180.01765	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe