CID 786293

5-nitrobenzo[d]oxazole-2-thiol

Structural Information

Molecular Formula

C₇H₄N₂O₃S

SMILES

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

InChI

InChI=1S/C7H4N2O3S/c10-9(11)4-1-2-6-5(3-4)8-7(13)12-6/h1-3H,(H,8,13)

InChIKey

FQOGSTGLRLMQOV-UHFFFAOYSA-N

Compound name

5-nitro-3H-1,3-benzoxazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 218
Patents: 195.99426 Da
Monoisotopic Mass: 1.6
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]+	197.00154	132.9
[M+Na]+	218.98348	143.9
[M-H]-	194.98698	137.1
[M+NH4]+	214.02808	152.0
[M+K]+	234.95742	136.9
[M+H-H2O]+	178.99152	132.3
[M+HCOO]-	240.99246	153.0
[M+CH3COO]-	255.00811	171.0
[M+Na-2H]-	216.96893	141.3
[M]+	195.99371	134.4
[M]-	195.99481	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe