CID 72999

7331-20-6

Structural Information

Molecular Formula
C10H9ClN4O
SMILES
C1=CC(=CC=C1OC2=CN=C(N=C2N)N)Cl
InChI
InChI=1S/C10H9ClN4O/c11-6-1-3-7(4-2-6)16-8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)
InChIKey
APTANHMYYZPGNW-UHFFFAOYSA-N
Compound name
5-(4-chlorophenoxy)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

236.0465 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.05378 149.4
[M+Na]+ 259.03572 159.5
[M-H]- 235.03922 153.1
[M+NH4]+ 254.08032 164.4
[M+K]+ 275.00966 154.1
[M+H-H2O]+ 219.04376 141.3
[M+HCOO]- 281.04470 168.8
[M+CH3COO]- 295.06035 161.7
[M+Na-2H]- 257.02117 155.8
[M]+ 236.04595 149.4
[M]- 236.04705 149.4
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