CID 52176

Brn 0899131

Structural Information

Molecular Formula
C21H22N2O2S
SMILES
CCCCCC1C(=O)N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H22N2O2S/c1-2-3-6-15-18-19(24)22(16-11-7-4-8-12-16)21(26)23(20(18)25)17-13-9-5-10-14-17/h4-5,7-14,18H,2-3,6,15H2,1H3
InChIKey
UQJGKOXATHYVEF-UHFFFAOYSA-N
Compound name
5-pentyl-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.1402 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14748 188.1
[M+Na]+ 389.12942 195.4
[M-H]- 365.13292 194.6
[M+NH4]+ 384.17402 198.2
[M+K]+ 405.10336 187.9
[M+H-H2O]+ 349.13746 177.8
[M+HCOO]- 411.13840 200.4
[M+CH3COO]- 425.15405 216.4
[M+Na-2H]- 387.11487 185.7
[M]+ 366.13965 188.5
[M]- 366.14075 188.5
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.