CID 3054022

Valine, 2-(5-phenyl-3-as-triazinyl)hydrazide, dihydrobromide, hydrate

Structural Information

Molecular Formula
C14H18N6O
SMILES
CC(C)[C@@H](C(=O)NNC1=NC(=CN=N1)C2=CC=CC=C2)N
InChI
InChI=1S/C14H18N6O/c1-9(2)12(15)13(21)18-20-14-17-11(8-16-19-14)10-6-4-3-5-7-10/h3-9,12H,15H2,1-2H3,(H,18,21)(H,17,19,20)/t12-/m0/s1
InChIKey
PYSHYYFCHURSBP-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-methyl-N'-(5-phenyl-1,2,4-triazin-3-yl)butanehydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1542 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.161476 166.8
[M+Na]+ 309.143418 171.2
[M-H]- 285.146924 169.0
[M+NH4]+ 304.188023 176.6
[M+K]+ 325.117358 167.8
[M+H-H2O]+ 269.151460 156.3
[M+HCOO]- 331.152401 187.2
[M+CH3COO]- 345.168051 209.1
[M+Na-2H]- 307.128866 171.7
[M]+ 286.15365142 163.6
[M]- 286.15474858 163.6
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.