CID 135666501

70776-75-9

Structural Information

Molecular Formula
C20H18N8O3
SMILES
CC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2)OC)N=NC3=C(N=C(NC3=O)NC#N)N
InChI
InChI=1S/C20H18N8O3/c1-11-8-14(27-28-16-17(22)25-20(23-10-21)26-19(16)30)15(31-2)9-13(11)24-18(29)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,24,29)(H4,22,23,25,26,30)
InChIKey
RACFIFLXQZGANN-UHFFFAOYSA-N
Compound name
N-[4-[[4-amino-2-(cyanoamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-5-methoxy-2-methylphenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.15018 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15746 205.4
[M+Na]+ 441.13940 212.8
[M-H]- 417.14290 210.9
[M+NH4]+ 436.18400 209.9
[M+K]+ 457.11334 208.1
[M+H-H2O]+ 401.14744 186.6
[M+HCOO]- 463.14838 226.6
[M+CH3COO]- 477.16403 247.5
[M+Na-2H]- 439.12485 207.6
[M]+ 418.14963 199.5
[M]- 418.15073 199.5
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.