CID 7442

2-methyl-4-nitrophenol

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

9
References

1052
Patents

153.04259 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.049866 126.5
[M+Na]+ 176.031808 135.1
[M-H]- 152.035314 129.7
[M+NH4]+ 171.076413 146.6
[M+K]+ 192.005748 129.6
[M+H-H2O]+ 136.039850 126.2
[M+HCOO]- 198.040791 151.7
[M+CH3COO]- 212.056441 168.0
[M+Na-2H]- 174.017256 134.8
[M]+ 153.04204142 125.0
[M]- 153.04313858 125.0
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