CID 3667497

2,4-dimethylphenyl 3-chloro-4-nitrobenzoate

Structural Information

Molecular Formula
C15H12ClNO4
SMILES
CC1=CC(=C(C=C1)OC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])Cl)C
InChI
InChI=1S/C15H12ClNO4/c1-9-3-6-14(10(2)7-9)21-15(18)11-4-5-13(17(19)20)12(16)8-11/h3-8H,1-2H3
InChIKey
QTTVPFXKYNQUCA-UHFFFAOYSA-N
Compound name
(2,4-dimethylphenyl) 3-chloro-4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.04547 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05275 166.3
[M+Na]+ 328.03469 174.8
[M-H]- 304.03819 173.5
[M+NH4]+ 323.07929 181.5
[M+K]+ 344.00863 166.8
[M+H-H2O]+ 288.04273 164.4
[M+HCOO]- 350.04367 186.4
[M+CH3COO]- 364.05932 198.1
[M+Na-2H]- 326.02014 170.3
[M]+ 305.04492 169.8
[M]- 305.04602 169.8
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

No patent data available for this compound.