CID 11137

3-nitrophenol

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

127
References

13360
Patents

139.02695 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.034226 122.3
[M+Na]+ 162.016168 130.4
[M-H]- 138.019674 125.3
[M+NH4]+ 157.060773 142.6
[M+K]+ 177.990108 125.1
[M+H-H2O]+ 122.024210 121.9
[M+HCOO]- 184.025151 147.9
[M+CH3COO]- 198.040801 163.8
[M+Na-2H]- 160.001616 131.8
[M]+ 139.02640142 120.1
[M]- 139.02749858 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