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]+ 314.13868 171.2
[M+Na]+ 336.12062 185.4
[M+NH4]+ 331.16522 178.3
[M+K]+ 352.09456 181.9
[M-H]- 312.12412 175.8
[M+Na-2H]- 334.10607 178.7
[M]+ 313.13085 174.6
[M]- 313.13195 174.6
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.