CID 79650

2h-1-benzopyran-2-one, 7-[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenyl-

Structural Information

Molecular Formula
C22H20ClN5O2
SMILES
CCN(CC)C1=NC(=NC(=N1)NC2=CC3=C(C=C2)C=C(C(=O)O3)C4=CC=CC=C4)Cl
InChI
InChI=1S/C22H20ClN5O2/c1-3-28(4-2)22-26-20(23)25-21(27-22)24-16-11-10-15-12-17(14-8-6-5-7-9-14)19(29)30-18(15)13-16/h5-13H,3-4H2,1-2H3,(H,24,25,26,27)
InChIKey
RWZSFMOHCSPTDM-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

471
Patents

421.13055 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.13783 203.4
[M+Na]+ 444.11977 212.7
[M-H]- 420.12327 211.9
[M+NH4]+ 439.16437 209.6
[M+K]+ 460.09371 206.6
[M+H-H2O]+ 404.12781 190.3
[M+HCOO]- 466.12875 218.9
[M+CH3COO]- 480.14440 212.3
[M+Na-2H]- 442.10522 209.2
[M]+ 421.13000 209.3
[M]- 421.13110 209.3
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