CID 142404

5-chloro-2,4-dimethoxyphenyl isothiocyanate

Structural Information

Molecular Formula
C9H8ClNO2S
SMILES
COC1=CC(=C(C=C1N=C=S)Cl)OC
InChI
InChI=1S/C9H8ClNO2S/c1-12-8-4-9(13-2)7(11-5-14)3-6(8)10/h3-4H,1-2H3
InChIKey
BXJOFCAXBGIDIR-UHFFFAOYSA-N
Compound name
1-chloro-5-isothiocyanato-2,4-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

228.99643 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.00371 146.6
[M+Na]+ 251.98565 160.3
[M+NH4]+ 247.03025 155.5
[M+K]+ 267.95959 150.8
[M-H]- 227.98915 149.6
[M+Na-2H]- 249.97110 153.0
[M]+ 228.99588 150.2
[M]- 228.99698 150.2
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