CID 24779676

2-(4-chlorobenzylamino)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

Structural Information

Molecular Formula
C19H14ClN7
SMILES
C1=CC=C(C=C1)NC2=NC(=NC3=C(C=NN32)C#N)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)
InChIKey
QCVULERVJOYHCP-UHFFFAOYSA-N
Compound name
4-anilino-2-[(4-chlorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

375.0999 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10718 187.9
[M+Na]+ 398.08912 199.4
[M-H]- 374.09262 190.1
[M+NH4]+ 393.13372 195.2
[M+K]+ 414.06306 188.7
[M+H-H2O]+ 358.09716 168.8
[M+HCOO]- 420.09810 201.1
[M+CH3COO]- 434.11375 195.1
[M+Na-2H]- 396.07457 192.9
[M]+ 375.09935 184.8
[M]- 375.10045 184.8
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

patents stripe