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]+ 306.17000 162.8
[M+Na]+ 328.15194 168.1
[M-H]- 304.15544 169.7
[M+NH4]+ 323.19654 172.3
[M+K]+ 344.12588 161.9
[M+H-H2O]+ 288.15998 160.8
[M+HCOO]- 350.16092 182.7
[M+CH3COO]- 364.17657 203.7
[M+Na-2H]- 326.13739 166.2
[M]+ 305.16217 165.6
[M]- 305.16327 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.