CID 11186961

Ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate

Structural Information

Molecular Formula
C15H21NO8
SMILES
CCOC(=O)C1=CC(=C(C=C1[N+](=O)[O-])OCCOC)OCCOC
InChI
InChI=1S/C15H21NO8/c1-4-22-15(17)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)16(18)19/h9-10H,4-8H2,1-3H3
InChIKey
VOHOFZNVWZWVMA-UHFFFAOYSA-N
Compound name
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

118
Patents

343.1267 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13398 176.9
[M+Na]+ 366.11592 182.2
[M-H]- 342.11942 180.2
[M+NH4]+ 361.16052 189.4
[M+K]+ 382.08986 178.6
[M+H-H2O]+ 326.12396 173.6
[M+HCOO]- 388.12490 200.8
[M+CH3COO]- 402.14055 205.7
[M+Na-2H]- 364.10137 180.5
[M]+ 343.12615 185.7
[M]- 343.12725 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe