CID 3049920

Carbamimidothioic acid, 2-(benzoylamino)-3-phenylpropyl ester, monohydrochloride

Structural Information

Molecular Formula
C17H19N3OS
SMILES
C1=CC=C(C=C1)CC(CSC(=N)N)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H19N3OS/c18-17(19)22-12-15(11-13-7-3-1-4-8-13)20-16(21)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H3,18,19)(H,20,21)
InChIKey
XXQMTXRNGCMDNZ-UHFFFAOYSA-N
Compound name
(2-benzamido-3-phenylpropyl) carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.12488 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13216 172.7
[M+Na]+ 336.11410 181.7
[M+NH4]+ 331.15870 179.9
[M+K]+ 352.08804 173.7
[M-H]- 312.11760 177.6
[M+Na-2H]- 334.09955 180.1
[M]+ 313.12433 175.5
[M]- 313.12543 175.5
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.