CID 16181

Butylate

Structural Information

Molecular Formula

C₁₁H₂₃NOS

SMILES

CCSC(=O)N(CC(C)C)CC(C)C

InChI

InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3

InChIKey

BMTAFVWTTFSTOG-UHFFFAOYSA-N

Compound name

S-ethyl N,N-bis(2-methylpropyl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 26
References: 39901
Patents: 217.15004 Da
Monoisotopic Mass: 4.2
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]+	218.157316	154.5
[M+Na]+	240.139258	158.5
[M-H]-	216.142764	155.7
[M+NH4]+	235.183863	174.0
[M+K]+	256.113198	158.5
[M+H-H2O]+	200.147300	148.4
[M+HCOO]-	262.148241	169.9
[M+CH3COO]-	276.163891	196.7
[M+Na-2H]-	238.124706	151.7
[M]+	217.14949142	158.9
[M]-	217.15058858	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe