CID 458970

2-(2,4-diamylphenoxy)-5-nitrobenzoic acid

Structural Information

Molecular Formula
C23H29NO5
SMILES
CCCCCC1=CC(=C(C=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O)CCCCC
InChI
InChI=1S/C23H29NO5/c1-3-5-7-9-17-11-13-21(18(15-17)10-8-6-4-2)29-22-14-12-19(24(27)28)16-20(22)23(25)26/h11-16H,3-10H2,1-2H3,(H,25,26)
InChIKey
KECDHHPYYZXRQU-UHFFFAOYSA-N
Compound name
2-(2,4-dipentylphenoxy)-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.20456 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21184 200.3
[M+Na]+ 422.19378 203.9
[M-H]- 398.19728 204.8
[M+NH4]+ 417.23838 209.7
[M+K]+ 438.16772 195.4
[M+H-H2O]+ 382.20182 195.6
[M+HCOO]- 444.20276 220.6
[M+CH3COO]- 458.21841 218.4
[M+Na-2H]- 420.17923 200.3
[M]+ 399.20401 203.7
[M]- 399.20511 203.7
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

No patent data available for this compound.