CID 135419707

325970-71-6

Structural Information

Molecular Formula
C16H14Br2N4O4
SMILES
CC1=C(C=C(C=C1Br)NCC(=O)N/N=C/C2=C(C=CC(=C2)[N+](=O)[O-])O)Br
InChI
InChI=1S/C16H14Br2N4O4/c1-9-13(17)5-11(6-14(9)18)19-8-16(24)21-20-7-10-4-12(22(25)26)2-3-15(10)23/h2-7,19,23H,8H2,1H3,(H,21,24)/b20-7+
InChIKey
KFEPVFJQVOMODD-IFRROFPPSA-N
Compound name
2-(3,5-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

483.93817 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.94545 186.1
[M+Na]+ 506.92739 192.0
[M-H]- 482.93089 194.0
[M+NH4]+ 501.97199 196.7
[M+K]+ 522.90133 171.9
[M+H-H2O]+ 466.93543 191.3
[M+HCOO]- 528.93637 203.2
[M+CH3COO]- 542.95202 230.5
[M+Na-2H]- 504.91284 189.9
[M]+ 483.93762 218.6
[M]- 483.93872 218.6
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