CID 136189563

Crt0066101

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

34
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.