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

39645
Patents

217.15004 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.15732 154.5
[M+Na]+ 240.13926 158.5
[M-H]- 216.14276 155.7
[M+NH4]+ 235.18386 174.0
[M+K]+ 256.11320 158.5
[M+H-H2O]+ 200.14730 148.4
[M+HCOO]- 262.14824 169.9
[M+CH3COO]- 276.16389 196.7
[M+Na-2H]- 238.12471 151.7
[M]+ 217.14949 158.9
[M]- 217.15059 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.