CID 62020

Prosulfocarb

Structural Information

Molecular Formula
C14H21NOS
SMILES
CCCN(CCC)C(=O)SCC1=CC=CC=C1
InChI
InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKey
NQLVQOSNDJXLKG-UHFFFAOYSA-N
Compound name
S-benzyl N,N-dipropylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

23
References

49866
Patents

251.13438 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14166 160.3
[M+Na]+ 274.12360 165.1
[M-H]- 250.12710 164.6
[M+NH4]+ 269.16820 178.3
[M+K]+ 290.09754 162.6
[M+H-H2O]+ 234.13164 152.9
[M+HCOO]- 296.13258 178.7
[M+CH3COO]- 310.14823 199.1
[M+Na-2H]- 272.10905 161.1
[M]+ 251.13383 164.6
[M]- 251.13493 164.6
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.