CID 44145397

P-(propoxycarbonyl)phenyl 3-nitro-p-toluate

Structural Information

Molecular Formula
C18H17NO6
SMILES
CCCOC(=O)C1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-]
InChI
InChI=1S/C18H17NO6/c1-3-10-24-17(20)13-6-8-15(9-7-13)25-18(21)14-5-4-12(2)16(11-14)19(22)23/h4-9,11H,3,10H2,1-2H3
InChIKey
JOUQWHISQQFODR-UHFFFAOYSA-N
Compound name
(4-propoxycarbonylphenyl) 4-methyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1056 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.112876 178.6
[M+Na]+ 366.094818 184.0
[M-H]- 342.098324 185.3
[M+NH4]+ 361.139423 190.7
[M+K]+ 382.068758 178.0
[M+H-H2O]+ 326.102860 174.6
[M+HCOO]- 388.103801 201.7
[M+CH3COO]- 402.119451 205.5
[M+Na-2H]- 364.080266 181.5
[M]+ 343.10505142 181.7
[M]- 343.10614858 181.7
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.