CID 90481560

4-tert-butylphenyl 2-methyl-3-nitrobenzoate

Structural Information

Molecular Formula
C18H19NO4
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C18H19NO4/c1-12-15(6-5-7-16(12)19(21)22)17(20)23-14-10-8-13(9-11-14)18(2,3)4/h5-11H,1-4H3
InChIKey
VVWXXCXOJLRASU-UHFFFAOYSA-N
Compound name
(4-tert-butylphenyl) 2-methyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1314 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.138676 172.5
[M+Na]+ 336.120618 178.9
[M-H]- 312.124124 179.7
[M+NH4]+ 331.165223 186.5
[M+K]+ 352.094558 172.3
[M+H-H2O]+ 296.128660 169.6
[M+HCOO]- 358.129601 194.7
[M+CH3COO]- 372.145251 201.7
[M+Na-2H]- 334.106066 177.6
[M]+ 313.13085142 173.8
[M]- 313.13194858 173.8
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.