CID 136189563

Crt 0066101

Structural Information

Molecular Formula
C18H22N6O
SMILES
CC[C@H](CNC1=NC(=NC=C1)C2=C(C=CC(=C2)C3=CN(N=C3)C)O)N
InChI
InChI=1S/C18H22N6O/c1-3-14(19)10-21-17-6-7-20-18(23-17)15-8-12(4-5-16(15)25)13-9-22-24(2)11-13/h4-9,11,14,25H,3,10,19H2,1-2H3,(H,20,21,23)/t14-/m1/s1
InChIKey
SCJXQZZYGYLKJG-CQSZACIVSA-N
Compound name
2-[4-[[(2R)-2-aminobutyl]amino]pyrimidin-2-yl]-4-(1-methylpyrazol-4-yl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

33
Patents

338.18552 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.19280 181.5
[M+Na]+ 361.17474 188.6
[M-H]- 337.17824 185.2
[M+NH4]+ 356.21934 189.9
[M+K]+ 377.14868 182.2
[M+H-H2O]+ 321.18278 170.2
[M+HCOO]- 383.18372 200.4
[M+CH3COO]- 397.19937 190.3
[M+Na-2H]- 359.16019 183.2
[M]+ 338.18497 180.5
[M]- 338.18607 180.5
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