CID 17859825

3-chloro-2-fluorothioanisole

Structural Information

Molecular Formula
C7H6ClFS
SMILES
CSC1=C(C(=CC=C1)Cl)F
InChI
InChI=1S/C7H6ClFS/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3
InChIKey
BKBZGYSOFAPDJC-UHFFFAOYSA-N
Compound name
1-chloro-2-fluoro-3-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

175.98628 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.99356 126.8
[M+Na]+ 198.97550 137.8
[M-H]- 174.97900 130.1
[M+NH4]+ 194.02010 149.1
[M+K]+ 214.94944 133.3
[M+H-H2O]+ 158.98354 122.0
[M+HCOO]- 220.98448 141.1
[M+CH3COO]- 235.00013 178.1
[M+Na-2H]- 196.96095 130.4
[M]+ 175.98573 129.6
[M]- 175.98683 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