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]+ 227.988046 143.6
[M+Na]+ 249.969988 153.7
[M-H]- 225.973494 149.5
[M+NH4]+ 245.014593 163.9
[M+K]+ 265.943928 149.4
[M+H-H2O]+ 209.978030 138.6
[M+HCOO]- 271.978971 160.7
[M+CH3COO]- 285.994621 189.5
[M+Na-2H]- 247.955436 146.4
[M]+ 226.98022142 149.4
[M]- 226.98131858 149.4
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.