CID 323458

Nsc648084

Structural Information

Molecular Formula

C₁₄H₁₂O₂S

SMILES

C1OC2=C(O1)C=C(C=C2)CSC3=CC=CC=C3

InChI

InChI=1S/C14H12O2S/c1-2-4-12(5-3-1)17-9-11-6-7-13-14(8-11)16-10-15-13/h1-8H,9-10H2

InChIKey

FAYJVIDGZQQYJC-UHFFFAOYSA-N

Compound name

5-(phenylsulfanylmethyl)-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 244.0558 Da
Monoisotopic Mass: 3.9
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]+	245.06308	150.7
[M+Na]+	267.04502	159.8
[M-H]-	243.04852	160.1
[M+NH4]+	262.08962	169.1
[M+K]+	283.01896	158.2
[M+H-H2O]+	227.05306	145.2
[M+HCOO]-	289.05400	168.6
[M+CH3COO]-	303.06965	164.4
[M+Na-2H]-	265.03047	156.2
[M]+	244.05525	154.9
[M]-	244.05635	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe