CID 8391

4-methyl-2-nitrophenol

Structural Information

Molecular Formula
C7H7NO3
SMILES
CC1=CC(=C(C=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
InChIKey
SYDNSSSQVSOXTN-UHFFFAOYSA-N
Compound name
4-methyl-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

1587
Patents

153.04259 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 126.8
[M+Na]+ 176.03181 140.6
[M+NH4]+ 171.07641 135.3
[M+K]+ 192.00575 137.7
[M-H]- 152.03531 129.9
[M+Na-2H]- 174.01726 133.5
[M]+ 153.04204 129.5
[M]- 153.04314 129.5
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