CID 815523

16586-52-0

Structural Information

Molecular Formula

C₈H₇N₃O₃S

SMILES

COC1=C2C(=CC(=C1)[N+](=O)[O-])SC(=N2)N

InChI

InChI=1S/C8H7N3O3S/c1-14-5-2-4(11(12)13)3-6-7(5)10-8(9)15-6/h2-3H,1H3,(H2,9,10)

InChIKey

CPKIXPBVHIJAIR-UHFFFAOYSA-N

Compound name

4-methoxy-6-nitro-1,3-benzothiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 225.02081 Da
Monoisotopic Mass: 1.8
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]+	226.02809	140.7
[M+Na]+	248.01003	153.3
[M+NH4]+	243.05463	149.0
[M+K]+	263.98397	150.6
[M-H]-	224.01353	144.0
[M+Na-2H]-	245.99548	146.0
[M]+	225.02026	143.6
[M]-	225.02136	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe