CID 505538

4-[[4-amino-6-(1h-indol-4-yloxy)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C18H13N7O
SMILES
C1=CC2=C(C=CN2)C(=C1)OC3=NC(=NC(=N3)NC4=CC=C(C=C4)C#N)N
InChI
InChI=1S/C18H13N7O/c19-10-11-4-6-12(7-5-11)22-17-23-16(20)24-18(25-17)26-15-3-1-2-14-13(15)8-9-21-14/h1-9,21H,(H3,20,22,23,24,25)
InChIKey
LEMSHQRDOQPXFR-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(1H-indol-4-yloxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.11816 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.12544 180.5
[M+Na]+ 366.10738 191.0
[M-H]- 342.11088 181.9
[M+NH4]+ 361.15198 187.3
[M+K]+ 382.08132 181.7
[M+H-H2O]+ 326.11542 162.0
[M+HCOO]- 388.11636 196.6
[M+CH3COO]- 402.13201 187.7
[M+Na-2H]- 364.09283 185.5
[M]+ 343.11761 174.0
[M]- 343.11871 174.0
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.