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

50037
Patents

251.13438 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.141656 160.3
[M+Na]+ 274.123598 165.1
[M-H]- 250.127104 164.6
[M+NH4]+ 269.168203 178.3
[M+K]+ 290.097538 162.6
[M+H-H2O]+ 234.131640 152.9
[M+HCOO]- 296.132581 178.7
[M+CH3COO]- 310.148231 199.1
[M+Na-2H]- 272.109046 161.1
[M]+ 251.13383142 164.6
[M]- 251.13492858 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

literature stripe

Patent stripe

patents stripe