CID 131601

Ibrolipim

Structural Information

Molecular Formula
C19H20BrN2O4P
SMILES
CCOP(=O)(CC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)Br)C#N)OCC
InChI
InChI=1S/C19H20BrN2O4P/c1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21/h5-11H,3-4,13H2,1-2H3,(H,22,23)
InChIKey
KPRTURMJVWXURQ-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

65
References

1026
Patents

450.03442 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.04170 199.6
[M+Na]+ 473.02364 209.8
[M-H]- 449.02714 204.3
[M+NH4]+ 468.06824 210.8
[M+K]+ 488.99758 197.5
[M+H-H2O]+ 433.03168 187.9
[M+HCOO]- 495.03262 221.6
[M+CH3COO]- 509.04827 235.1
[M+Na-2H]- 471.00909 199.3
[M]+ 450.03387 215.0
[M]- 450.03497 215.0
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.