CID 85555854

115170-28-0

Structural Information

Molecular Formula

C₈H₁₁N₃S

SMILES

CSC1=NC2=C(CCCC2)N=N1

InChI

InChI=1S/C8H11N3S/c1-12-8-9-6-4-2-3-5-7(6)10-11-8/h2-5H2,1H3

InChIKey

PJTLJESXDKUCSL-UHFFFAOYSA-N

Compound name

3-methylsulfanyl-5,6,7,8-tetrahydro-1,2,4-benzotriazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 181.06737 Da
Monoisotopic Mass: 1.1
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]+	182.074646	135.6
[M+Na]+	204.056588	144.5
[M-H]-	180.060094	135.9
[M+NH4]+	199.101193	153.4
[M+K]+	220.030528	141.2
[M+H-H2O]+	164.064630	128.1
[M+HCOO]-	226.065571	148.6
[M+CH3COO]-	240.081221	147.7
[M+Na-2H]-	202.042036	141.7
[M]+	181.06682142	135.4
[M]-	181.06791858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe