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
3
Annotation Hits

65
References

920
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

literature stripe

Patent stripe

patents stripe