CID 3365238

2-(2-bromo-4-cyanophenoxy)acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

254.95311 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.96039 142.2
[M+Na]+ 277.94233 155.5
[M-H]- 253.94583 145.8
[M+NH4]+ 272.98693 160.1
[M+K]+ 293.91627 144.4
[M+H-H2O]+ 237.95037 135.4
[M+HCOO]- 299.95131 161.4
[M+CH3COO]- 313.96696 199.6
[M+Na-2H]- 275.92778 147.9
[M]+ 254.95256 155.3
[M]- 254.95366 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

patents stripe