CID 71041

Nibufin

Structural Information

Molecular Formula
C14H22NO4P
SMILES
CCCCP(=O)(CCCC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C14H22NO4P/c1-3-5-11-20(18,12-6-4-2)19-14-9-7-13(8-10-14)15(16)17/h7-10H,3-6,11-12H2,1-2H3
InChIKey
MQOMKCIKNDDXEZ-UHFFFAOYSA-N
Compound name
1-dibutylphosphoryloxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

616
Patents

299.12863 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13591 172.6
[M+Na]+ 322.11785 177.6
[M-H]- 298.12135 174.8
[M+NH4]+ 317.16245 187.7
[M+K]+ 338.09179 171.6
[M+H-H2O]+ 282.12589 168.3
[M+HCOO]- 344.12683 200.8
[M+CH3COO]- 358.14248 199.3
[M+Na-2H]- 320.10330 176.7
[M]+ 299.12808 176.6
[M]- 299.12918 176.6
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