CID 94875

3-methylbutyl 4-nitrobenzoate

Structural Information

Molecular Formula
C12H15NO4
SMILES
CC(C)CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H15NO4/c1-9(2)7-8-17-12(14)10-3-5-11(6-4-10)13(15)16/h3-6,9H,7-8H2,1-2H3
InChIKey
KMOODDWVCAWHMC-UHFFFAOYSA-N
Compound name
3-methylbutyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

237.10011 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 153.0
[M+Na]+ 260.089328 158.6
[M-H]- 236.092834 156.4
[M+NH4]+ 255.133933 169.7
[M+K]+ 276.063268 153.6
[M+H-H2O]+ 220.097370 151.1
[M+HCOO]- 282.098311 176.4
[M+CH3COO]- 296.113961 186.7
[M+Na-2H]- 258.074776 157.3
[M]+ 237.09956142 154.0
[M]- 237.10065858 154.0
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.