CID 85546431

Methyl 3-chloro-2-isocyanatobenzoate

Structural Information

Molecular Formula
C9H6ClNO3
SMILES
COC(=O)C1=C(C(=CC=C1)Cl)N=C=O
InChI
InChI=1S/C9H6ClNO3/c1-14-9(13)6-3-2-4-7(10)8(6)11-5-12/h2-4H,1H3
InChIKey
VWHCMMWWIRAZAC-UHFFFAOYSA-N
Compound name
methyl 3-chloro-2-isocyanatobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.00362 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01090 139.8
[M+Na]+ 233.99284 153.0
[M+NH4]+ 229.03744 147.5
[M+K]+ 249.96678 146.7
[M-H]- 209.99634 141.6
[M+Na-2H]- 231.97829 146.5
[M]+ 211.00307 142.3
[M]- 211.00417 142.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.