CID 12421798

Methyl 5-chloro-2-isothiocyanatobenzoate

Structural Information

Molecular Formula
C9H6ClNO2S
SMILES
COC(=O)C1=C(C=CC(=C1)Cl)N=C=S
InChI
InChI=1S/C9H6ClNO2S/c1-13-9(12)7-4-6(10)2-3-8(7)11-5-14/h2-4H,1H3
InChIKey
DDZWTFVIWHBHTJ-UHFFFAOYSA-N
Compound name
methyl 5-chloro-2-isothiocyanatobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.98077 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.98805 146.3
[M+Na]+ 249.96999 159.2
[M+NH4]+ 245.01459 154.8
[M+K]+ 265.94393 150.3
[M-H]- 225.97349 148.7
[M+Na-2H]- 247.95544 152.4
[M]+ 226.98022 149.5
[M]- 226.98132 149.5
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

No patent data available for this compound.