CID 373103

Nsc649045

Structural Information

Molecular Formula
C20H25N4O4P
SMILES
CCN1C(=O)N(C(=N1)C2=CC=CC=C2)C3C=CC=CN=C3P(=O)(OCC)OCC
InChI
InChI=1S/C20H25N4O4P/c1-4-23-20(25)24(18(22-23)16-12-8-7-9-13-16)17-14-10-11-15-21-19(17)29(26,27-5-2)28-6-3/h7-15,17H,4-6H2,1-3H3
InChIKey
CYTHGQYKPZMCAD-UHFFFAOYSA-N
Compound name
4-(2-diethoxyphosphoryl-3H-azepin-3-yl)-2-ethyl-5-phenyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.16135 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16863 198.3
[M+Na]+ 439.15057 204.7
[M-H]- 415.15407 203.5
[M+NH4]+ 434.19517 204.7
[M+K]+ 455.12451 205.6
[M+H-H2O]+ 399.15861 183.7
[M+HCOO]- 461.15955 220.4
[M+CH3COO]- 475.17520 224.3
[M+Na-2H]- 437.13602 196.6
[M]+ 416.16080 201.4
[M]- 416.16190 201.4
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

No patent data available for this compound.