CID 15295578

3-{[(1r)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

Structural Information

Molecular Formula
C17H15N3O2
SMILES
C[C@H](C1=CC=CC=C1)NC2=C(C(=O)C2=O)NC3=CC=NC=C3
InChI
InChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1
InChIKey
MCBPNFWHHNJTGN-LLVKDONJSA-N
Compound name
3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

293.11642 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.12370 168.3
[M+Na]+ 316.10564 174.6
[M-H]- 292.10914 176.7
[M+NH4]+ 311.15024 174.9
[M+K]+ 332.07958 173.5
[M+H-H2O]+ 276.11368 152.4
[M+HCOO]- 338.11462 192.6
[M+CH3COO]- 352.13027 210.7
[M+Na-2H]- 314.09109 173.2
[M]+ 293.11587 177.6
[M]- 293.11697 177.6
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