CID 980

4-nitrophenol

Structural Information

Molecular Formula
C6H5NO3
SMILES
C1=CC(=CC=C1[N+](=O)[O-])O
InChI
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
InChIKey
BTJIUGUIPKRLHP-UHFFFAOYSA-N
Compound name
4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
11
Annotation Hits

2901
References

107776
Patents

139.02695 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.03423 122.3
[M+Na]+ 162.01617 130.4
[M-H]- 138.01967 125.3
[M+NH4]+ 157.06077 142.6
[M+K]+ 177.99011 125.1
[M+H-H2O]+ 122.02421 121.9
[M+HCOO]- 184.02515 147.9
[M+CH3COO]- 198.04080 163.8
[M+Na-2H]- 160.00162 131.8
[M]+ 139.02640 120.1
[M]- 139.02750 120.1
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