CID 505534

Schembl1182647

Structural Information

Molecular Formula
C19H16N6O2
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C)C=O
InChI
InChI=1S/C19H16N6O2/c1-11-7-14(10-26)8-12(2)16(11)27-19-24-17(21)23-18(25-19)22-15-5-3-13(9-20)4-6-15/h3-8,10H,1-2H3,(H3,21,22,23,24,25)
InChIKey
SEFNHVPFQAGLEC-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-formyl-2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
Patents

360.13348 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14076 189.2
[M+Na]+ 383.12270 199.3
[M-H]- 359.12620 192.4
[M+NH4]+ 378.16730 195.2
[M+K]+ 399.09664 192.5
[M+H-H2O]+ 343.13074 170.7
[M+HCOO]- 405.13168 206.3
[M+CH3COO]- 419.14733 230.3
[M+Na-2H]- 381.10815 191.4
[M]+ 360.13293 184.4
[M]- 360.13403 184.4
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