CID 3414891

2,5-dimethylphenyl 2-chloro-4-nitrobenzoate

Structural Information

Molecular Formula
C15H12ClNO4
SMILES
CC1=CC(=C(C=C1)C)OC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C15H12ClNO4/c1-9-3-4-10(2)14(7-9)21-15(18)12-6-5-11(17(19)20)8-13(12)16/h3-8H,1-2H3
InChIKey
SPZGMUCZOHEYEX-UHFFFAOYSA-N
Compound name
(2,5-dimethylphenyl) 2-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]+ 306.052746 166.3
[M+Na]+ 328.034688 174.8
[M-H]- 304.038194 173.5
[M+NH4]+ 323.079293 181.5
[M+K]+ 344.008628 166.8
[M+H-H2O]+ 288.042730 164.4
[M+HCOO]- 350.043671 186.4
[M+CH3COO]- 364.059321 198.1
[M+Na-2H]- 326.020136 170.3
[M]+ 305.04492142 169.8
[M]- 305.04601858 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.