CID 60693374

3-bromo-4-(cyanomethoxy)benzoic acid

Structural Information

Molecular Formula
C9H6BrNO3
SMILES
C1=CC(=C(C=C1C(=O)O)Br)OCC#N
InChI
InChI=1S/C9H6BrNO3/c10-7-5-6(9(12)13)1-2-8(7)14-4-3-11/h1-2,5H,4H2,(H,12,13)
InChIKey
ZTCRJZJYHAUCPK-UHFFFAOYSA-N
Compound name
3-bromo-4-(cyanomethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.95311 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.960386 142.2
[M+Na]+ 277.942328 155.5
[M-H]- 253.945834 145.8
[M+NH4]+ 272.986933 160.1
[M+K]+ 293.916268 144.4
[M+H-H2O]+ 237.950370 135.4
[M+HCOO]- 299.951311 161.4
[M+CH3COO]- 313.966961 199.6
[M+Na-2H]- 275.927776 147.9
[M]+ 254.95256142 155.3
[M]- 254.95365858 155.3
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.