CID 11987556

Hydroxy(oxo)(3-{[(2z)-4-[3-(1h-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5h)-ylidene]amino}phenyl)ammonium

Structural Information

Molecular Formula
C19H15N7O2
SMILES
C1C=NC(=NC2=CC(=CC=C2)[N+](=O)[O-])N=C1C3=CC=CC(=C3)CN4C=NC=N4
InChI
InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2
InChIKey
PLQVWKCQWFFUFJ-UHFFFAOYSA-N
Compound name
N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-5H-pyrimidin-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

373.12872 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13600 184.8
[M+Na]+ 396.11794 190.4
[M-H]- 372.12144 192.6
[M+NH4]+ 391.16254 189.8
[M+K]+ 412.09188 179.6
[M+H-H2O]+ 356.12598 174.8
[M+HCOO]- 418.12692 205.6
[M+CH3COO]- 432.14257 214.0
[M+Na-2H]- 394.10339 192.6
[M]+ 373.12817 181.5
[M]- 373.12927 181.5
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