CID 4170774

442523-18-4

Structural Information

Molecular Formula
C18H15ClN6O
SMILES
C1CC2=C(C(C(=C(N2C3=NC=NN3)N)C#N)C4=CC=CC=C4Cl)C(=O)C1
InChI
InChI=1S/C18H15ClN6O/c19-12-5-2-1-4-10(12)15-11(8-20)17(21)25(18-22-9-23-24-18)13-6-3-7-14(26)16(13)15/h1-2,4-5,9,15H,3,6-7,21H2,(H,22,23,24)
InChIKey
QXDXWPFPFVDXFP-UHFFFAOYSA-N
Compound name
2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

366.09958 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.10686 187.3
[M+Na]+ 389.08880 198.1
[M-H]- 365.09230 188.2
[M+NH4]+ 384.13340 194.8
[M+K]+ 405.06274 187.4
[M+H-H2O]+ 349.09684 169.7
[M+HCOO]- 411.09778 193.8
[M+CH3COO]- 425.11343 193.6
[M+Na-2H]- 387.07425 186.2
[M]+ 366.09903 178.7
[M]- 366.10013 178.7
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.