CID 3048277

63886-72-6

Structural Information

Molecular Formula
C20H26N4S2
SMILES
CC1=CC(NC(=S)N1C2=CC(=CC=C2)N3C(=CC(NC3=S)(C)C)C)(C)C
InChI
InChI=1S/C20H26N4S2/c1-13-11-19(3,4)21-17(25)23(13)15-8-7-9-16(10-15)24-14(2)12-20(5,6)22-18(24)26/h7-12H,1-6H3,(H,21,25)(H,22,26)
InChIKey
XRFMRYLICWPDFU-UHFFFAOYSA-N
Compound name
4,6,6-trimethyl-3-[3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.15988 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.16716 184.1
[M+Na]+ 409.14910 193.5
[M-H]- 385.15260 185.3
[M+NH4]+ 404.19370 194.5
[M+K]+ 425.12304 183.7
[M+H-H2O]+ 369.15714 176.6
[M+HCOO]- 431.15808 184.3
[M+CH3COO]- 445.17373 191.4
[M+Na-2H]- 407.13455 181.5
[M]+ 386.15933 181.2
[M]- 386.16043 181.2
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.