CID 2806918

Maybridge1_003492

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃S

SMILES

CC1=NN(C(=N)S1)CC2=CC=CC=C2Cl

InChI

InChI=1S/C10H10ClN3S/c1-7-13-14(10(12)15-7)6-8-4-2-3-5-9(8)11/h2-5,12H,6H2,1H3

InChIKey

SKWFIXCKTLECQV-UHFFFAOYSA-N

Compound name

3-[(2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 239.0284 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]+	240.035676	149.3
[M+Na]+	262.017618	161.1
[M-H]-	238.021124	154.6
[M+NH4]+	257.062223	167.9
[M+K]+	277.991558	154.8
[M+H-H2O]+	222.025660	142.5
[M+HCOO]-	284.026601	164.6
[M+CH3COO]-	298.042251	162.6
[M+Na-2H]-	260.003066	151.2
[M]+	239.02785142	152.7
[M]-	239.02894858	152.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.