CID 9578574

25555-26-4

Structural Information

Molecular Formula
C18H18N2OS
SMILES
C1CCN(C1)/N=C/C(=O)C2=CC=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C18H18N2OS/c21-18(14-19-20-12-4-5-13-20)15-8-10-17(11-9-15)22-16-6-2-1-3-7-16/h1-3,6-11,14H,4-5,12-13H2/b19-14+
InChIKey
AMRYPROKDJQHAP-XMHGGMMESA-N
Compound name
(2E)-1-(4-phenylsulfanylphenyl)-2-pyrrolidin-1-yliminoethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.11398 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12126 173.0
[M+Na]+ 333.10320 178.7
[M-H]- 309.10670 182.2
[M+NH4]+ 328.14780 188.5
[M+K]+ 349.07714 173.5
[M+H-H2O]+ 293.11124 164.0
[M+HCOO]- 355.11218 191.4
[M+CH3COO]- 369.12783 183.8
[M+Na-2H]- 331.08865 173.1
[M]+ 310.11343 172.7
[M]- 310.11453 172.7
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.