CID 377948

Nsc659616

Structural Information

Molecular Formula
C22H21BrN5O5P
SMILES
C1=CC=C(C=C1)NC(=O)CC(=O)NNC(C2=C(C=CC(=C2)N=NC3=CC=C(C=C3)Br)O)P(O)O
InChI
InChI=1S/C22H21BrN5O5P/c23-14-6-8-16(9-7-14)25-26-17-10-11-19(29)18(12-17)22(34(32)33)28-27-21(31)13-20(30)24-15-4-2-1-3-5-15/h1-12,22,28-29,32-33H,13H2,(H,24,30)(H,27,31)
InChIKey
QHDLUUUQPFUOKO-UHFFFAOYSA-N
Compound name
[[2-(3-anilino-3-oxopropanoyl)hydrazinyl]-[5-[(4-bromophenyl)diazenyl]-2-hydroxyphenyl]methyl]phosphonous acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.0464 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.05368 217.1
[M+Na]+ 568.03562 218.2
[M-H]- 544.03912 224.8
[M+NH4]+ 563.08022 222.3
[M+K]+ 584.00956 208.2
[M+H-H2O]+ 528.04366 207.6
[M+HCOO]- 590.04460 241.4
[M+CH3COO]- 604.06025 252.0
[M+Na-2H]- 566.02107 215.5
[M]+ 545.04585 232.0
[M]- 545.04695 232.0
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.