CID 12591253

16302-63-9

Structural Information

Molecular Formula

C₇H₃ClN₂O₃

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C(=NO2)Cl

InChI

InChI=1S/C7H3ClN2O3/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H

InChIKey

MXCYFQHELALNNO-UHFFFAOYSA-N

Compound name

3-chloro-5-nitro-1,2-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 197.98322 Da
Monoisotopic Mass: 2.5
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]+	198.990496	134.3
[M+Na]+	220.972438	145.6
[M-H]-	196.975944	139.0
[M+NH4]+	216.017043	154.0
[M+K]+	236.946378	139.4
[M+H-H2O]+	180.980480	133.7
[M+HCOO]-	242.981421	155.9
[M+CH3COO]-	256.997071	174.7
[M+Na-2H]-	218.957886	145.2
[M]+	197.98267142	138.4
[M]-	197.98376858	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe