CID 46907014

Chembl1164360

Structural Information

Molecular Formula
C17H15ClN4O3
SMILES
COC1=CC=C(C=C1)CNC2=NC(=NC(=C2NC=O)C3=CC=CO3)Cl
InChI
InChI=1S/C17H15ClN4O3/c1-24-12-6-4-11(5-7-12)9-19-16-15(20-10-23)14(21-17(18)22-16)13-3-2-8-25-13/h2-8,10H,9H2,1H3,(H,20,23)(H,19,21,22)
InChIKey
VSLOHWFDGLNOQZ-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-(furan-2-yl)-6-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

358.08328 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09056 182.3
[M+Na]+ 381.07250 191.3
[M-H]- 357.07600 190.8
[M+NH4]+ 376.11710 192.9
[M+K]+ 397.04644 186.4
[M+H-H2O]+ 341.08054 172.2
[M+HCOO]- 403.08148 202.2
[M+CH3COO]- 417.09713 216.0
[M+Na-2H]- 379.05795 186.6
[M]+ 358.08273 188.1
[M]- 358.08383 188.1
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.