CID 16787685

1-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane

Structural Information

Molecular Formula

C₉H₁₅N₃S

SMILES

CC1=CSC(=N1)N2CCCNCC2

InChI

InChI=1S/C9H15N3S/c1-8-7-13-9(11-8)12-5-2-3-10-4-6-12/h7,10H,2-6H2,1H3

InChIKey

AOOHBXBPTPTBLB-UHFFFAOYSA-N

Compound name

2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 197.09866 Da
Monoisotopic Mass: 1.5
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]+	198.105936	142.7
[M+Na]+	220.087878	147.6
[M-H]-	196.091384	144.8
[M+NH4]+	215.132483	158.1
[M+K]+	236.061818	148.0
[M+H-H2O]+	180.095920	133.5
[M+HCOO]-	242.096861	154.3
[M+CH3COO]-	256.112511	152.8
[M+Na-2H]-	218.073326	142.3
[M]+	197.09811142	135.8
[M]-	197.09920858	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe