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 173.0
[M+Na]+ 336.11410 175.6
[M-H]- 312.11760 178.0
[M+NH4]+ 331.15870 186.0
[M+K]+ 352.08804 170.4
[M+H-H2O]+ 296.12214 164.3
[M+HCOO]- 358.12308 191.0
[M+CH3COO]- 372.13873 210.8
[M+Na-2H]- 334.09955 174.0
[M]+ 313.12433 170.2
[M]- 313.12543 170.2
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.