CID 15953802

Af-353 hydrochloride

Structural Information

Molecular Formula
C14H17IN4O2
SMILES
CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC
InChI
InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
InChIKey
AATPYXMXFBBKFO-UHFFFAOYSA-N
Compound name
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

152
Patents

400.0396 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.04688 183.1
[M+Na]+ 423.02882 184.5
[M-H]- 399.03232 180.1
[M+NH4]+ 418.07342 190.7
[M+K]+ 439.00276 186.8
[M+H-H2O]+ 383.03686 170.1
[M+HCOO]- 445.03780 199.3
[M+CH3COO]- 459.05345 216.9
[M+Na-2H]- 421.01427 172.5
[M]+ 400.03905 181.2
[M]- 400.04015 181.2
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