CID 94876

4-chloro-3-methyl-2-nitrophenol

Structural Information

Molecular Formula
C7H6ClNO3
SMILES
CC1=C(C=CC(=C1[N+](=O)[O-])O)Cl
InChI
InChI=1S/C7H6ClNO3/c1-4-5(8)2-3-6(10)7(4)9(11)12/h2-3,10H,1H3
InChIKey
CPLAVZOCFVGOGO-UHFFFAOYSA-N
Compound name
4-chloro-3-methyl-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

187.00362 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.010896 132.8
[M+Na]+ 209.992838 142.7
[M-H]- 185.996344 135.9
[M+NH4]+ 205.037443 152.5
[M+K]+ 225.966778 135.5
[M+H-H2O]+ 170.000880 133.8
[M+HCOO]- 232.001821 153.4
[M+CH3COO]- 246.017471 173.1
[M+Na-2H]- 207.978286 139.8
[M]+ 187.00307142 133.7
[M]- 187.00416858 133.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe