CID 85635467

Ncx-4215

Structural Information

Molecular Formula
C14H17NO7
SMILES
CC(=O)OC1=CC=CC=C1C(=O)OCCCCCO[N+](=O)[O-]
InChI
InChI=1S/C14H17NO7/c1-11(16)22-13-8-4-3-7-12(13)14(17)20-9-5-2-6-10-21-15(18)19/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKey
XURBPQKAHCNAOM-UHFFFAOYSA-N
Compound name
5-nitrooxypentyl 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

311.1005 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10778 169.8
[M+Na]+ 334.08972 174.2
[M-H]- 310.09322 172.8
[M+NH4]+ 329.13432 183.1
[M+K]+ 350.06366 169.9
[M+H-H2O]+ 294.09776 166.7
[M+HCOO]- 356.09870 193.2
[M+CH3COO]- 370.11435 197.3
[M+Na-2H]- 332.07517 173.7
[M]+ 311.09995 174.7
[M]- 311.10105 174.7
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