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]+ 287.16148 166.8
[M+Na]+ 309.14342 171.2
[M-H]- 285.14692 169.0
[M+NH4]+ 304.18802 176.6
[M+K]+ 325.11736 167.8
[M+H-H2O]+ 269.15146 156.3
[M+HCOO]- 331.15240 187.2
[M+CH3COO]- 345.16805 209.1
[M+Na-2H]- 307.12887 171.7
[M]+ 286.15365 163.6
[M]- 286.15475 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.