CID 3003765

Usaf k-1360

Structural Information

Molecular Formula
C21H28N4S2
SMILES
CC1=C(C=C(C=C1)N2C(=CC(NC2=S)(C)C)C)N3C(=CC(NC3=S)(C)C)C
InChI
InChI=1S/C21H28N4S2/c1-13-8-9-16(24-14(2)11-20(4,5)22-18(24)26)10-17(13)25-15(3)12-21(6,7)23-19(25)27/h8-12H,1-7H3,(H,22,26)(H,23,27)
InChIKey
SZZSATMQRKDUGK-UHFFFAOYSA-N
Compound name
4,6,6-trimethyl-3-[4-methyl-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

400.17554 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18282 187.2
[M+Na]+ 423.16476 196.8
[M-H]- 399.16826 188.5
[M+NH4]+ 418.20936 197.2
[M+K]+ 439.13870 186.9
[M+H-H2O]+ 383.17280 179.8
[M+HCOO]- 445.17374 186.9
[M+CH3COO]- 459.18939 194.3
[M+Na-2H]- 421.15021 183.6
[M]+ 400.17499 185.0
[M]- 400.17609 185.0
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.