CID 91902667

3-bromo-4,5-dihydroxybenzonitrile

Structural Information

Molecular Formula
C7H4BrNO2
SMILES
C1=C(C=C(C(=C1O)O)Br)C#N
InChI
InChI=1S/C7H4BrNO2/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,10-11H
InChIKey
XDDZGFVFCNKJLT-UHFFFAOYSA-N
Compound name
3-bromo-4,5-dihydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

212.94254 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.94982 132.4
[M+Na]+ 235.93176 147.1
[M-H]- 211.93526 135.6
[M+NH4]+ 230.97636 151.7
[M+K]+ 251.90570 135.4
[M+H-H2O]+ 195.93980 126.6
[M+HCOO]- 257.94074 151.5
[M+CH3COO]- 271.95639 191.7
[M+Na-2H]- 233.91721 139.1
[M]+ 212.94199 143.7
[M]- 212.94309 143.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe