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]+ 371.11723 191.4
[M+Na]+ 393.09917 197.9
[M-H]- 369.10267 194.7
[M+NH4]+ 388.14377 198.0
[M+K]+ 409.07311 186.5
[M+H-H2O]+ 353.10721 178.9
[M+HCOO]- 415.10815 200.2
[M+CH3COO]- 429.12380 215.6
[M+Na-2H]- 391.08462 192.1
[M]+ 370.10940 181.5
[M]- 370.11050 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.