CID 53401486

1241894-37-0

Structural Information

Molecular Formula
C7H6BrNO3
SMILES
C1=CC(=C(C=C1Br)CO)[N+](=O)[O-]
InChI
InChI=1S/C7H6BrNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-3,10H,4H2
InChIKey
UGQKJJIHTCXFJT-UHFFFAOYSA-N
Compound name
(5-bromo-2-nitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

230.95311 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.96039 139.5
[M+Na]+ 253.94233 150.8
[M-H]- 229.94583 145.0
[M+NH4]+ 248.98693 159.9
[M+K]+ 269.91627 136.2
[M+H-H2O]+ 213.95037 143.8
[M+HCOO]- 275.95131 161.9
[M+CH3COO]- 289.96696 178.9
[M+Na-2H]- 251.92778 148.3
[M]+ 230.95256 157.1
[M]- 230.95366 157.1
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