CID 3147262

436088-66-3

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃S

SMILES

COCCOC(=O)C1=CC2=C(C=C1)N=C(S2)N

InChI

InChI=1S/C11H12N2O3S/c1-15-4-5-16-10(14)7-2-3-8-9(6-7)17-11(12)13-8/h2-3,6H,4-5H2,1H3,(H2,12,13)

InChIKey

SRZNIAFAHGDVEJ-UHFFFAOYSA-N

Compound name

2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 252.05687 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]+	253.06415	152.9
[M+Na]+	275.04609	162.8
[M-H]-	251.04959	156.6
[M+NH4]+	270.09069	172.0
[M+K]+	291.02003	159.8
[M+H-H2O]+	235.05413	146.5
[M+HCOO]-	297.05507	172.7
[M+CH3COO]-	311.07072	192.8
[M+Na-2H]-	273.03154	155.9
[M]+	252.05632	159.4
[M]-	252.05742	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe