CID 418091

4-nitro-benzoic acid 1-cyclopropyl-1-isopropyl-2-methyl-propyl ester

Structural Information

Molecular Formula
C17H23NO4
SMILES
CC(C)C(C1CC1)(C(C)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H23NO4/c1-11(2)17(12(3)4,14-7-8-14)22-16(19)13-5-9-15(10-6-13)18(20)21/h5-6,9-12,14H,7-8H2,1-4H3
InChIKey
MUSYICBRKHFTOR-UHFFFAOYSA-N
Compound name
(3-cyclopropyl-2,4-dimethylpentan-3-yl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.16272 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.169996 162.8
[M+Na]+ 328.151938 168.1
[M-H]- 304.155444 169.7
[M+NH4]+ 323.196543 172.3
[M+K]+ 344.125878 161.9
[M+H-H2O]+ 288.159980 160.8
[M+HCOO]- 350.160921 182.7
[M+CH3COO]- 364.176571 203.7
[M+Na-2H]- 326.137386 166.2
[M]+ 305.16217142 165.6
[M]- 305.16326858 165.6
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.