CID 108946

60463-12-9

Structural Information

Molecular Formula
C7H7NO4
SMILES
C1=CC(=C(C=C1O)CO)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3,9-10H,4H2
InChIKey
ODWVFIWBWJXDMT-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

169.0375 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.04478 130.2
[M+Na]+ 192.02672 142.9
[M+NH4]+ 187.07132 137.7
[M+K]+ 208.00066 140.8
[M-H]- 168.03022 132.1
[M+Na-2H]- 190.01217 135.7
[M]+ 169.03695 132.2
[M]- 169.03805 132.2
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