CID 88760

21038-19-7

Structural Information

Molecular Formula

C₁₆H₁₇N₃

SMILES

C1CN=C(NN1)C(C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C16H17N3/c1-3-7-13(8-4-1)15(14-9-5-2-6-10-14)16-17-11-12-18-19-16/h1-10,15,18H,11-12H2,(H,17,19)

InChIKey

IGKMVYTZFRGNPA-UHFFFAOYSA-N

Compound name

3-benzhydryl-1,2,5,6-tetrahydro-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 251.14224 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.149516	158.9
[M+Na]+	274.131458	162.7
[M-H]-	250.134964	160.4
[M+NH4]+	269.176063	169.0
[M+K]+	290.105398	155.8
[M+H-H2O]+	234.139500	148.2
[M+HCOO]-	296.140441	172.9
[M+CH3COO]-	310.156091	167.2
[M+Na-2H]-	272.116906	164.6
[M]+	251.14169142	150.2
[M]-	251.14278858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe