CID 11105642

25697-57-8

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Cl)CS

InChI

InChI=1S/C7H7ClS/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

InChIKey

KDLSTBYZKATUIM-UHFFFAOYSA-N

Compound name

(3-chlorophenyl)methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 159
Patents: 157.9957 Da
Monoisotopic Mass: 2.9
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]+	159.002976	125.6
[M+Na]+	180.984918	135.8
[M-H]-	156.988424	130.1
[M+NH4]+	176.029523	148.4
[M+K]+	196.958858	131.7
[M+H-H2O]+	140.992960	121.7
[M+HCOO]-	202.993901	141.0
[M+CH3COO]-	217.009551	174.3
[M+Na-2H]-	178.970366	130.4
[M]+	157.99515142	129.2
[M]-	157.99624858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe