CID 221484

3-chloro-5-nitrobenzoic acid

Structural Information

Molecular Formula
C7H4ClNO4
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])Cl)C(=O)O
InChI
InChI=1S/C7H4ClNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
InChIKey
YLQAJBKACBLUCM-UHFFFAOYSA-N
Compound name
3-chloro-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

200.98288 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.99016 134.1
[M+Na]+ 223.97210 147.8
[M+NH4]+ 219.01670 141.8
[M+K]+ 239.94604 145.3
[M-H]- 199.97560 136.1
[M+Na-2H]- 221.95755 139.9
[M]+ 200.98233 136.6
[M]- 200.98343 136.6
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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