CID 198605

83402-97-5

Structural Information

Molecular Formula
C20H21ClN4O2
SMILES
CC1=C(C(=NC(=N1)N)N)OCCCOC2=CC=C(C=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H21ClN4O2/c1-13-18(19(22)25-20(23)24-13)27-12-2-11-26-17-9-5-15(6-10-17)14-3-7-16(21)8-4-14/h3-10H,2,11-12H2,1H3,(H4,22,23,24,25)
InChIKey
DZSWOPCOUIVWTD-UHFFFAOYSA-N
Compound name
5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1
Patents

384.1353 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14258 192.7
[M+Na]+ 407.12452 201.3
[M-H]- 383.12802 199.1
[M+NH4]+ 402.16912 201.6
[M+K]+ 423.09846 194.0
[M+H-H2O]+ 367.13256 181.8
[M+HCOO]- 429.13350 210.1
[M+CH3COO]- 443.14915 223.7
[M+Na-2H]- 405.10997 195.0
[M]+ 384.13475 195.9
[M]- 384.13585 195.9
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

patents stripe