CID 49768135

Schembl4370994

Structural Information

Molecular Formula
C18H13ClN4O2
SMILES
CC1=NC(=NNC1=O)CC2=CC(=C(C=C2)Cl)OC3=CC=CC(=C3)C#N
InChI
InChI=1S/C18H13ClN4O2/c1-11-18(24)23-22-17(21-11)9-12-5-6-15(19)16(8-12)25-14-4-2-3-13(7-14)10-20/h2-8H,9H2,1H3,(H,23,24)
InChIKey
KUYVMCZCYJALSE-UHFFFAOYSA-N
Compound name
3-[2-chloro-5-[(5-methyl-6-oxo-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

352.0727 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07998 181.2
[M+Na]+ 375.06192 193.4
[M-H]- 351.06542 183.5
[M+NH4]+ 370.10652 188.6
[M+K]+ 391.03586 184.2
[M+H-H2O]+ 335.06996 163.9
[M+HCOO]- 397.07090 192.1
[M+CH3COO]- 411.08655 189.3
[M+Na-2H]- 373.04737 183.9
[M]+ 352.07215 178.4
[M]- 352.07325 178.4
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

patents stripe