CID 80996

Decyl 2-nitrobenzoate

Structural Information

Molecular Formula
C17H25NO4
SMILES
CCCCCCCCCCOC(=O)C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-8-11-14-22-17(19)15-12-9-10-13-16(15)18(20)21/h9-10,12-13H,2-8,11,14H2,1H3
InChIKey
SJJAUALFDHHSCH-UHFFFAOYSA-N
Compound name
decyl 2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

307.17834 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.185616 177.7
[M+Na]+ 330.167558 181.3
[M-H]- 306.171064 180.1
[M+NH4]+ 325.212163 191.6
[M+K]+ 346.141498 174.6
[M+H-H2O]+ 290.175600 174.6
[M+HCOO]- 352.176541 200.3
[M+CH3COO]- 366.192191 201.1
[M+Na-2H]- 328.153006 180.4
[M]+ 307.17779142 181.1
[M]- 307.17888858 181.1
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

patents stripe