CID 3034134

2669-95-6

Structural Information

Molecular Formula

C₇H₁₅N₃S

SMILES

CCCCN1CNC(=S)NC1

InChI

InChI=1S/C7H15N3S/c1-2-3-4-10-5-8-7(11)9-6-10/h2-6H2,1H3,(H2,8,9,11)

InChIKey

WSCQSKLSWOQFNU-UHFFFAOYSA-N

Compound name

5-butyl-1,3,5-triazinane-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11
Patents: 173.09866 Da
Monoisotopic Mass: 1.2
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]+	174.10594	139.4
[M+Na]+	196.08788	145.4
[M-H]-	172.09138	135.4
[M+NH4]+	191.13248	154.9
[M+K]+	212.06182	140.9
[M+H-H2O]+	156.09592	132.5
[M+HCOO]-	218.09686	148.3
[M+CH3COO]-	232.11251	173.5
[M+Na-2H]-	194.07333	140.3
[M]+	173.09811	133.9
[M]-	173.09921	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe