CID 39135

Methyl 4-chloro-2-nitrobenzoate

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
InChIKey
JWOSXVMUUBWGOL-UHFFFAOYSA-N
Compound name
methyl 4-chloro-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

214.99854 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.00582 138.4
[M+Na]+ 237.98776 152.5
[M+NH4]+ 233.03236 146.3
[M+K]+ 253.96170 149.5
[M-H]- 213.99126 140.9
[M+Na-2H]- 235.97321 144.6
[M]+ 214.99799 141.2
[M]- 214.99909 141.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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