CID 3053055

69467-05-6

Structural Information

Molecular Formula

C₁₄H₁₁N₃S

SMILES

CSC1=NC(=CN=N1)C2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C14H11N3S/c1-18-14-16-13(9-15-17-14)12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3

InChIKey

RFANJLCAJKZNBS-UHFFFAOYSA-N

Compound name

3-methylsulfanyl-5-naphthalen-1-yl-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.06737 Da
Monoisotopic Mass: 3.0
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]+	254.07465	154.3
[M+Na]+	276.05659	165.1
[M-H]-	252.06009	158.3
[M+NH4]+	271.10119	169.1
[M+K]+	292.03053	158.7
[M+H-H2O]+	236.06463	145.3
[M+HCOO]-	298.06557	169.7
[M+CH3COO]-	312.08122	166.2
[M+Na-2H]-	274.04204	161.3
[M]+	253.06682	156.6
[M]-	253.06792	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe