CID 448533

4-[4-amino-6-(5-chloro-1h-indol-4-ylmethyl)-[1,3,5]triazin-2-ylamino]-benzonitrile

Structural Information

Molecular Formula
C19H14ClN7
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)CC3=C(C=CC4=C3C=CN4)Cl
InChI
InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)
InChIKey
SOKOHDQTKSROQZ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

16
Patents

375.0999 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10718 190.6
[M+Na]+ 398.08912 202.5
[M-H]- 374.09262 191.8
[M+NH4]+ 393.13372 197.4
[M+K]+ 414.06306 191.2
[M+H-H2O]+ 358.09716 172.4
[M+HCOO]- 420.09810 202.1
[M+CH3COO]- 434.11375 197.3
[M+Na-2H]- 396.07457 193.6
[M]+ 375.09935 185.6
[M]- 375.10045 185.6
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