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
2
Annotation Hits

9
References

1017
Patents

153.04259 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 126.5
[M+Na]+ 176.03181 135.1
[M-H]- 152.03531 129.7
[M+NH4]+ 171.07641 146.6
[M+K]+ 192.00575 129.6
[M+H-H2O]+ 136.03985 126.2
[M+HCOO]- 198.04079 151.7
[M+CH3COO]- 212.05644 168.0
[M+Na-2H]- 174.01726 134.8
[M]+ 153.04204 125.0
[M]- 153.04314 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