CID 9579310

1-allyl-3-[(e)-n-anilino-c-(1,2,3-trihydroxypropyl)carbonimidoyl]quinoxalin-2-one

Structural Information

Molecular Formula
C21H22N4O4
SMILES
C=CCN1C2=CC=CC=C2N=C(C1=O)/C(=N\NC3=CC=CC=C3)/C(C(CO)O)O
InChI
InChI=1S/C21H22N4O4/c1-2-12-25-16-11-7-6-10-15(16)22-19(21(25)29)18(20(28)17(27)13-26)24-23-14-8-4-3-5-9-14/h2-11,17,20,23,26-28H,1,12-13H2/b24-18+
InChIKey
ZENNBKRFMIOSOG-HKOYGPOVSA-N
Compound name
3-[(E)-N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1-prop-2-enylquinoxalin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.1641 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17138 191.7
[M+Na]+ 417.15332 195.9
[M-H]- 393.15682 193.6
[M+NH4]+ 412.19792 198.4
[M+K]+ 433.12726 190.6
[M+H-H2O]+ 377.16136 181.5
[M+HCOO]- 439.16230 208.0
[M+CH3COO]- 453.17795 223.7
[M+Na-2H]- 415.13877 194.6
[M]+ 394.16355 190.7
[M]- 394.16465 190.7
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.