CID 135434169

4-cyclohexyl-6-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C18H18N4O3S
SMILES
C1CCC(CC1)C2=C(C(=O)NC(=N2)SCC3=CC(=CC=C3)[N+](=O)[O-])C#N
InChI
InChI=1S/C18H18N4O3S/c19-10-15-16(13-6-2-1-3-7-13)20-18(21-17(15)23)26-11-12-5-4-8-14(9-12)22(24)25/h4-5,8-9,13H,1-3,6-7,11H2,(H,20,21,23)
InChIKey
ABAPDXXWEASEGM-UHFFFAOYSA-N
Compound name
4-cyclohexyl-2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.10995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.117226 191.4
[M+Na]+ 393.099168 197.9
[M-H]- 369.102674 194.7
[M+NH4]+ 388.143773 198.0
[M+K]+ 409.073108 186.5
[M+H-H2O]+ 353.107210 178.9
[M+HCOO]- 415.108151 200.2
[M+CH3COO]- 429.123801 215.6
[M+Na-2H]- 391.084616 192.1
[M]+ 370.10940142 181.5
[M]- 370.11049858 181.5
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.