CID 505405

Schembl5002270

Structural Information

Molecular Formula
C19H16ClN7O
SMILES
C1=CC(=CC=C1C(=O)N)NC2=NC(=NC(=N2)N)CC3=C(C=CC4=C3C=CN4)Cl
InChI
InChI=1S/C19H16ClN7O/c20-14-5-6-15-12(7-8-23-15)13(14)9-16-25-18(22)27-19(26-16)24-11-3-1-10(2-4-11)17(21)28/h1-8,23H,9H2,(H2,21,28)(H3,22,24,25,26,27)
InChIKey
UEQOZFVHCCLZHU-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

393.11047 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11775 189.6
[M+Na]+ 416.09969 199.5
[M-H]- 392.10319 194.4
[M+NH4]+ 411.14429 197.1
[M+K]+ 432.07363 190.4
[M+H-H2O]+ 376.10773 178.8
[M+HCOO]- 438.10867 205.2
[M+CH3COO]- 452.12432 198.2
[M+Na-2H]- 414.08514 193.6
[M]+ 393.10992 189.9
[M]- 393.11102 189.9
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