CID 20208463

Methyl 4-chloro-2-isocyanatobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

211.00362 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01090 138.7
[M+Na]+ 233.99284 149.0
[M-H]- 209.99634 144.5
[M+NH4]+ 229.03744 159.1
[M+K]+ 249.96678 146.3
[M+H-H2O]+ 194.00088 133.7
[M+HCOO]- 256.00182 161.6
[M+CH3COO]- 270.01747 187.9
[M+Na-2H]- 231.97829 144.8
[M]+ 211.00307 144.1
[M]- 211.00417 144.1
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