CID 366517

Nsc635126

Structural Information

Molecular Formula

C₁₀H₉ClN₂O₂S

SMILES

CSC1=NN=C(O1)COC2=CC=C(C=C2)Cl

InChI

InChI=1S/C10H9ClN2O2S/c1-16-10-13-12-9(15-10)6-14-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3

InChIKey

LSCBKEVFJYSLPM-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-1,3,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 256.00732 Da
Monoisotopic Mass: 2.7
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]+	257.01460	151.2
[M+Na]+	278.99654	162.7
[M-H]-	255.00004	157.0
[M+NH4]+	274.04114	167.9
[M+K]+	294.97048	159.3
[M+H-H2O]+	239.00458	144.5
[M+HCOO]-	301.00552	165.1
[M+CH3COO]-	315.02117	164.7
[M+Na-2H]-	276.98199	154.2
[M]+	256.00677	158.9
[M]-	256.00787	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe