CID 379759

Nsc664731

Structural Information

Molecular Formula
C16H14BrN3O
SMILES
CC1=NC2=C3C(=C(C=C2C=C1)NC(=O)CBr)C=CC(=N3)C
InChI
InChI=1S/C16H14BrN3O/c1-9-3-5-11-7-13(20-14(21)8-17)12-6-4-10(2)19-16(12)15(11)18-9/h3-7H,8H2,1-2H3,(H,20,21)
InChIKey
XWWLWUZLUGVRIK-UHFFFAOYSA-N
Compound name
2-bromo-N-(2,9-dimethyl-1,10-phenanthrolin-5-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.032 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.03928 170.0
[M+Na]+ 366.02122 183.0
[M-H]- 342.02472 175.9
[M+NH4]+ 361.06582 186.8
[M+K]+ 381.99516 170.0
[M+H-H2O]+ 326.02926 167.6
[M+HCOO]- 388.03020 188.4
[M+CH3COO]- 402.04585 183.1
[M+Na-2H]- 364.00667 178.8
[M]+ 343.03145 191.3
[M]- 343.03255 191.3
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.