CID 46389

64037-16-7

Structural Information

Molecular Formula

C₇H₅N₃O₃

SMILES

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

InChI

InChI=1S/C7H5N3O3/c8-7-9-5-3-4(10(11)12)1-2-6(5)13-7/h1-3H,(H2,8,9)

InChIKey

QHVCONQZXJPGQZ-UHFFFAOYSA-N

Compound name

5-nitro-1,3-benzoxazol-2-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 28
Patents: 179.0331 Da
Monoisotopic Mass: 1.7
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]+	180.04038	129.8
[M+Na]+	202.02232	143.4
[M+NH4]+	197.06692	138.0
[M+K]+	217.99626	143.1
[M-H]-	178.02582	134.3
[M+Na-2H]-	200.00777	135.8
[M]+	179.03255	132.8
[M]-	179.03365	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe