CID 9902638

Kp-544

Structural Information

Molecular Formula
C18H19ClN4O
SMILES
C1CC(CCC1NC2=NC(=NC=C2C#CC3=CC=C(C=C3)Cl)N)O
InChI
InChI=1S/C18H19ClN4O/c19-14-5-2-12(3-6-14)1-4-13-11-21-18(20)23-17(13)22-15-7-9-16(24)10-8-15/h2-3,5-6,11,15-16,24H,7-10H2,(H3,20,21,22,23)
InChIKey
XBVOXAWRUIZEMG-UHFFFAOYSA-N
Compound name
4-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

32
Patents

342.12473 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13201 183.1
[M+Na]+ 365.11395 191.4
[M-H]- 341.11745 184.4
[M+NH4]+ 360.15855 191.2
[M+K]+ 381.08789 181.5
[M+H-H2O]+ 325.12199 167.5
[M+HCOO]- 387.12293 190.7
[M+CH3COO]- 401.13858 189.3
[M+Na-2H]- 363.09940 183.2
[M]+ 342.12418 172.5
[M]- 342.12528 172.5
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