CID 5469466

Nsc688928

Structural Information

Molecular Formula
C15H19N3O2S2
SMILES
C1CC(CN(C1)CN2C(=O)/C(=C/C3=CC=CS3)/NC2=S)CO
InChI
InChI=1S/C15H19N3O2S2/c19-9-11-3-1-5-17(8-11)10-18-14(20)13(16-15(18)21)7-12-4-2-6-22-12/h2,4,6-7,11,19H,1,3,5,8-10H2,(H,16,21)/b13-7-
InChIKey
VJUNXPAQVWNAFR-QPEQYQDCSA-N
Compound name
(5Z)-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.09186 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09914 178.4
[M+Na]+ 360.08108 185.6
[M-H]- 336.08458 181.4
[M+NH4]+ 355.12568 191.5
[M+K]+ 376.05502 178.4
[M+H-H2O]+ 320.08912 172.3
[M+HCOO]- 382.09006 182.9
[M+CH3COO]- 396.10571 186.6
[M+Na-2H]- 358.06653 170.3
[M]+ 337.09131 174.4
[M]- 337.09241 174.4
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.