CID 51034342

1269440-60-9

Structural Information

Molecular Formula
C15H21IN6O2
SMILES
C[C@@H](CNC1=NC=CC(=N1)C2=CN(N=C2I)C(C)C)NC(=O)OC
InChI
InChI=1S/C15H21IN6O2/c1-9(2)22-8-11(13(16)21-22)12-5-6-17-14(20-12)18-7-10(3)19-15(23)24-4/h5-6,8-10H,7H2,1-4H3,(H,19,23)(H,17,18,20)/t10-/m0/s1
InChIKey
VWEMYHDJVJQLKH-JTQLQIEISA-N
Compound name
methyl N-[(2S)-1-[[4-(3-iodo-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

444.07706 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.08434 187.9
[M+Na]+ 467.06628 187.0
[M-H]- 443.06978 183.2
[M+NH4]+ 462.11088 193.0
[M+K]+ 483.04022 190.0
[M+H-H2O]+ 427.07432 174.0
[M+HCOO]- 489.07526 202.0
[M+CH3COO]- 503.09091 223.1
[M+Na-2H]- 465.05173 176.8
[M]+ 444.07651 187.4
[M]- 444.07761 187.4
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