CID 112577

63133-97-1

Structural Information

Molecular Formula
C31H45ClN2O4
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C31H45ClN2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-25-19-17-20-27(23-25)38-30(4-2)31(35)33-26-21-22-28(32)29(24-26)34(36)37/h17,19-24,30H,3-16,18H2,1-2H3,(H,33,35)
InChIKey
MBQFWSCVWKJOKE-UHFFFAOYSA-N
Compound name
N-(4-chloro-3-nitrophenyl)-2-(3-pentadecylphenoxy)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.30676 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.31404 245.2
[M+Na]+ 567.29598 244.2
[M-H]- 543.29948 248.6
[M+NH4]+ 562.34058 249.4
[M+K]+ 583.26992 233.2
[M+H-H2O]+ 527.30402 239.3
[M+HCOO]- 589.30496 259.5
[M+CH3COO]- 603.32061 249.3
[M+Na-2H]- 565.28143 240.6
[M]+ 544.30621 252.2
[M]- 544.30731 252.2
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