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

12
Patents

228.99643 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.003706 143.7
[M+Na]+ 251.985648 154.6
[M-H]- 227.989154 149.8
[M+NH4]+ 247.030253 164.3
[M+K]+ 267.959588 150.5
[M+H-H2O]+ 211.993690 138.7
[M+HCOO]- 273.994631 161.6
[M+CH3COO]- 288.010281 191.4
[M+Na-2H]- 249.971096 147.0
[M]+ 228.99588142 151.2
[M]- 228.99697858 151.2
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