CID 135423094

4-cyclohexyl-6-hydroxy-2-[2-nitro-5-(trifluoromethyl)phenylthio]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C18H15F3N4O3S
SMILES
C1CCC(CC1)C2=C(C(=O)NC(=N2)SC3=C(C=CC(=C3)C(F)(F)F)[N+](=O)[O-])C#N
InChI
InChI=1S/C18H15F3N4O3S/c19-18(20,21)11-6-7-13(25(27)28)14(8-11)29-17-23-15(10-4-2-1-3-5-10)12(9-22)16(26)24-17/h6-8,10H,1-5H2,(H,23,24,26)
InChIKey
SPQDYWRROKKROB-UHFFFAOYSA-N
Compound name
4-cyclohexyl-2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.0817 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08898 197.0
[M+Na]+ 447.07092 204.1
[M-H]- 423.07442 196.9
[M+NH4]+ 442.11552 201.6
[M+K]+ 463.04486 192.6
[M+H-H2O]+ 407.07896 182.6
[M+HCOO]- 469.07990 201.7
[M+CH3COO]- 483.09555 223.5
[M+Na-2H]- 445.05637 197.0
[M]+ 424.08115 184.1
[M]- 424.08225 184.1
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.