CID 22026132

(2-chloro-4-fluorophenyl)methanethiol

Structural Information

Molecular Formula
C7H6ClFS
SMILES
C1=CC(=C(C=C1F)Cl)CS
InChI
InChI=1S/C7H6ClFS/c8-7-3-6(9)2-1-5(7)4-10/h1-3,10H,4H2
InChIKey
DVAWWNQISAMREX-UHFFFAOYSA-N
Compound name
(2-chloro-4-fluorophenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

175.98628 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.993556 126.8
[M+Na]+ 198.975498 137.8
[M-H]- 174.979004 130.1
[M+NH4]+ 194.020103 149.1
[M+K]+ 214.949438 133.3
[M+H-H2O]+ 158.983540 122.0
[M+HCOO]- 220.984481 141.1
[M+CH3COO]- 235.000131 178.1
[M+Na-2H]- 196.960946 130.4
[M]+ 175.98573142 129.6
[M]- 175.98682858 129.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe