CID 472935

Maybridge1_005035

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂S₂

SMILES

CSC1=C2C(=C(S1)C(=O)N)CCC3=CON=C32

InChI

InChI=1S/C11H10N2O2S2/c1-16-11-7-6(9(17-11)10(12)14)3-2-5-4-15-13-8(5)7/h4H,2-3H2,1H3,(H2,12,14)

InChIKey

QJPXINHDWQKKCZ-UHFFFAOYSA-N

Compound name

8-methylsulfanyl-4,5-dihydrothieno[3,4-g][2,1]benzoxazole-6-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 266.01837 Da
Monoisotopic Mass: 2.1
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]+	267.02565	154.3
[M+Na]+	289.00759	166.5
[M-H]-	265.01109	159.9
[M+NH4]+	284.05219	175.2
[M+K]+	304.98153	163.2
[M+H-H2O]+	249.01563	150.9
[M+HCOO]-	311.01657	167.3
[M+CH3COO]-	325.03222	167.7
[M+Na-2H]-	286.99304	155.5
[M]+	266.01782	160.5
[M]-	266.01892	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe