CID 84101

Benzoic acid, p-chlorothio-, o-ethyl ester

Structural Information

Molecular Formula
C9H9ClOS
SMILES
CCOC(=S)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C9H9ClOS/c1-2-11-9(12)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKey
ZSRGLQQAHXRPJC-UHFFFAOYSA-N
Compound name
O-ethyl 4-chlorobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

200.00627 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.01355 137.6
[M+Na]+ 222.99549 146.9
[M-H]- 198.99899 141.9
[M+NH4]+ 218.04009 158.6
[M+K]+ 238.96943 142.6
[M+H-H2O]+ 183.00353 133.2
[M+HCOO]- 245.00447 151.8
[M+CH3COO]- 259.02012 181.5
[M+Na-2H]- 220.98094 140.3
[M]+ 200.00572 142.0
[M]- 200.00682 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe