CID 3025516

103828-99-5

Structural Information

Molecular Formula
C18H11IN6O7
SMILES
C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC(=C(C=C2)OC3=NC=C(C=N3)I)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H11IN6O7/c19-10-8-20-18(21-9-10)32-15-6-5-11(7-14(15)25(30)31)22-17(27)23-16(26)12-3-1-2-4-13(12)24(28)29/h1-9H,(H2,22,23,26,27)
InChIKey
MBUSXBHYXUOVMJ-UHFFFAOYSA-N
Compound name
N-[[4-(5-iodopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

549.9734 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.98068 216.1
[M+Na]+ 572.96262 210.8
[M-H]- 548.96612 215.9
[M+NH4]+ 568.00722 214.1
[M+K]+ 588.93656 205.7
[M+H-H2O]+ 532.97066 208.1
[M+HCOO]- 594.97160 232.9
[M+CH3COO]- 608.98725 225.5
[M+Na-2H]- 570.94807 212.6
[M]+ 549.97285 209.4
[M]- 549.97395 209.4
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

patents stripe