CID 485172

Schembl13342720

Structural Information

Molecular Formula
C17H18ClN5O2
SMILES
C[C@H]1C(=NC2=C(N=C(C=C2N1)NC(=O)OCCCl)N)C3=CC=CC=C3
InChI
InChI=1S/C17H18ClN5O2/c1-10-14(11-5-3-2-4-6-11)23-15-12(20-10)9-13(21-16(15)19)22-17(24)25-8-7-18/h2-6,9-10,20H,7-8H2,1H3,(H3,19,21,22,24)/t10-/m0/s1
InChIKey
LHPPCQPLJBCXDJ-JTQLQIEISA-N
Compound name
2-chloroethyl N-[(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

359.1149 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12218 183.3
[M+Na]+ 382.10412 191.1
[M-H]- 358.10762 185.0
[M+NH4]+ 377.14872 192.4
[M+K]+ 398.07806 184.0
[M+H-H2O]+ 342.11216 173.5
[M+HCOO]- 404.11310 195.9
[M+CH3COO]- 418.12875 191.6
[M+Na-2H]- 380.08957 187.5
[M]+ 359.11435 183.4
[M]- 359.11545 183.4
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