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 143.6
[M+Na]+ 249.96999 153.7
[M-H]- 225.97349 149.5
[M+NH4]+ 245.01459 163.9
[M+K]+ 265.94393 149.4
[M+H-H2O]+ 209.97803 138.6
[M+HCOO]- 271.97897 160.7
[M+CH3COO]- 285.99462 189.5
[M+Na-2H]- 247.95544 146.4
[M]+ 226.98022 149.4
[M]- 226.98132 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.