CID 505410

Schembl5002147

Structural Information

Molecular Formula
C19H14Cl2N6O2
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCC(=O)O)Cl
InChI
InChI=1S/C19H14Cl2N6O2/c20-14-2-1-3-15(21)13(14)8-16-25-18(23-10-17(28)29)27-19(26-16)24-12-6-4-11(9-22)5-7-12/h1-7H,8,10H2,(H,28,29)(H2,23,24,25,26,27)
InChIKey
INAAUHIXXIILOB-UHFFFAOYSA-N
Compound name
2-[[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

428.05554 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.06282 197.4
[M+Na]+ 451.04476 207.2
[M-H]- 427.04826 198.8
[M+NH4]+ 446.08936 201.7
[M+K]+ 467.01870 198.4
[M+H-H2O]+ 411.05280 180.3
[M+HCOO]- 473.05374 204.4
[M+CH3COO]- 487.06939 203.1
[M+Na-2H]- 449.03021 199.1
[M]+ 428.05499 194.6
[M]- 428.05609 194.6
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

No patent data available for this compound.