CID 74478

4-chloro-2-methyl-6-nitrophenol

Structural Information

Molecular Formula
C7H6ClNO3
SMILES
CC1=CC(=CC(=C1O)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H6ClNO3/c1-4-2-5(8)3-6(7(4)10)9(11)12/h2-3,10H,1H3
InChIKey
AQCYSHAXKXQEFZ-UHFFFAOYSA-N
Compound name
4-chloro-2-methyl-6-nitrophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

14
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

literature stripe

Patent stripe

patents stripe