CID 167716478

Methyl 3-bromo-5-isocyanatobenzoate

Structural Information

Molecular Formula
C9H6BrNO3
SMILES
COC(=O)C1=CC(=CC(=C1)Br)N=C=O
InChI
InChI=1S/C9H6BrNO3/c1-14-9(13)6-2-7(10)4-8(3-6)11-5-12/h2-4H,1H3
InChIKey
UJSFMIOWARSLDG-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-isocyanatobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.95311 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.960386 141.2
[M+Na]+ 277.942328 153.4
[M-H]- 253.945834 149.2
[M+NH4]+ 272.986933 162.3
[M+K]+ 293.916268 143.2
[M+H-H2O]+ 237.950370 140.4
[M+HCOO]- 299.951311 165.7
[M+CH3COO]- 313.966961 193.8
[M+Na-2H]- 275.927776 148.6
[M]+ 254.95256142 162.6
[M]- 254.95365858 162.6
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.