CID 21027

2-chloro-4-nitroanisole

Structural Information

Molecular Formula
C7H6ClNO3
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H6ClNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChIKey
DLJPNXLHWMRQIQ-UHFFFAOYSA-N
Compound name
2-chloro-1-methoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

193
Patents

187.00362 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.010896 133.5
[M+Na]+ 209.992838 142.9
[M-H]- 185.996344 137.7
[M+NH4]+ 205.037443 153.7
[M+K]+ 225.966778 136.6
[M+H-H2O]+ 170.000880 133.9
[M+HCOO]- 232.001821 155.6
[M+CH3COO]- 246.017471 174.8
[M+Na-2H]- 207.978286 141.6
[M]+ 187.00307142 135.9
[M]- 187.00416858 135.9
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