CID 135429696

Chembl379190

Structural Information

Molecular Formula
C19H13Cl2N3OS
SMILES
CC1=C(N=C(NC1=O)SC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H13Cl2N3OS/c1-11-17(9-14-15(20)3-2-4-16(14)21)23-19(24-18(11)25)26-13-7-5-12(10-22)6-8-13/h2-8H,9H2,1H3,(H,23,24,25)
InChIKey
JCHLEEJXVKVOGE-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

401.01562 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.02290 192.9
[M+Na]+ 424.00484 206.7
[M-H]- 400.00834 197.2
[M+NH4]+ 419.04944 201.8
[M+K]+ 439.97878 196.1
[M+H-H2O]+ 384.01288 178.6
[M+HCOO]- 446.01382 196.0
[M+CH3COO]- 460.02947 200.8
[M+Na-2H]- 421.99029 191.5
[M]+ 401.01507 192.6
[M]- 401.01617 192.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.