CID 22998442

Methyl 3,5-dimethyl-4-nitrobenzoate

Structural Information

Molecular Formula
C10H11NO4
SMILES
CC1=CC(=CC(=C1[N+](=O)[O-])C)C(=O)OC
InChI
InChI=1S/C10H11NO4/c1-6-4-8(10(12)15-3)5-7(2)9(6)11(13)14/h4-5H,1-3H3
InChIKey
IQUHJQRBKOPNQC-UHFFFAOYSA-N
Compound name
methyl 3,5-dimethyl-4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

209.0688 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.076076 141.6
[M+Na]+ 232.058018 150.2
[M-H]- 208.061524 146.2
[M+NH4]+ 227.102623 160.3
[M+K]+ 248.031958 145.4
[M+H-H2O]+ 192.066060 140.7
[M+HCOO]- 254.067001 166.7
[M+CH3COO]- 268.082651 182.2
[M+Na-2H]- 230.043466 147.1
[M]+ 209.06825142 143.4
[M]- 209.06934858 143.4
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

patents stripe