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]+ 344.11288 178.6
[M+Na]+ 366.09482 184.0
[M-H]- 342.09832 185.3
[M+NH4]+ 361.13942 190.7
[M+K]+ 382.06876 178.0
[M+H-H2O]+ 326.10286 174.6
[M+HCOO]- 388.10380 201.7
[M+CH3COO]- 402.11945 205.5
[M+Na-2H]- 364.08027 181.5
[M]+ 343.10505 181.7
[M]- 343.10615 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.