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 172.5
[M+Na]+ 336.12062 178.9
[M-H]- 312.12412 179.7
[M+NH4]+ 331.16522 186.5
[M+K]+ 352.09456 172.3
[M+H-H2O]+ 296.12866 169.6
[M+HCOO]- 358.12960 194.7
[M+CH3COO]- 372.14525 201.7
[M+Na-2H]- 334.10607 177.6
[M]+ 313.13085 173.8
[M]- 313.13195 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.