CID 130049163

Methyl4-bromo-2-isocyanatobenzoate

Structural Information

Molecular Formula
C9H6BrNO3
SMILES
COC(=O)C1=C(C=C(C=C1)Br)N=C=O
InChI
InChI=1S/C9H6BrNO3/c1-14-9(13)7-3-2-6(10)4-8(7)11-5-12/h2-4H,1H3
InChIKey
HNHNZSIVFIAXDD-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-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]+ 255.96039 141.2
[M+Na]+ 277.94233 153.4
[M-H]- 253.94583 149.2
[M+NH4]+ 272.98693 162.3
[M+K]+ 293.91627 143.2
[M+H-H2O]+ 237.95037 140.4
[M+HCOO]- 299.95131 165.7
[M+CH3COO]- 313.96696 193.8
[M+Na-2H]- 275.92778 148.6
[M]+ 254.95256 162.6
[M]- 254.95366 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.