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

1
Patents

307.17834 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18562 177.7
[M+Na]+ 330.16756 181.3
[M-H]- 306.17106 180.1
[M+NH4]+ 325.21216 191.6
[M+K]+ 346.14150 174.6
[M+H-H2O]+ 290.17560 174.6
[M+HCOO]- 352.17654 200.3
[M+CH3COO]- 366.19219 201.1
[M+Na-2H]- 328.15301 180.4
[M]+ 307.17779 181.1
[M]- 307.17889 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