CID 52175

Brn 0860743

Structural Information

Molecular Formula
C28H36N2O2S
SMILES
CCCCCCCCCCCCC1C(=O)N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C28H36N2O2S/c1-2-3-4-5-6-7-8-9-10-17-22-25-26(31)29(23-18-13-11-14-19-23)28(33)30(27(25)32)24-20-15-12-16-21-24/h11-16,18-21,25H,2-10,17,22H2,1H3
InChIKey
QTJHXTFHQHAQKQ-UHFFFAOYSA-N
Compound name
5-dodecyl-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

464.24976 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.25704 217.0
[M+Na]+ 487.23898 221.0
[M-H]- 463.24248 221.9
[M+NH4]+ 482.28358 223.0
[M+K]+ 503.21292 212.0
[M+H-H2O]+ 447.24702 205.2
[M+HCOO]- 509.24796 226.9
[M+CH3COO]- 523.26361 236.7
[M+Na-2H]- 485.22443 211.3
[M]+ 464.24921 219.6
[M]- 464.25031 219.6
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.