CID 490669

[2-[[(2,4-diamino-5-chloro-quinazolin-6-yl)amino]methyl]-4-methoxy-phenyl]methanol

Structural Information

Molecular Formula
C17H18ClN5O2
SMILES
COC1=CC(=C(C=C1)CO)CNC2=C(C3=C(C=C2)N=C(N=C3N)N)Cl
InChI
InChI=1S/C17H18ClN5O2/c1-25-11-3-2-9(8-24)10(6-11)7-21-13-5-4-12-14(15(13)18)16(19)23-17(20)22-12/h2-6,21,24H,7-8H2,1H3,(H4,19,20,22,23)
InChIKey
VMQROIQVUXCHEG-UHFFFAOYSA-N
Compound name
[2-[[(2,4-diamino-5-chloroquinazolin-6-yl)amino]methyl]-4-methoxyphenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.1149 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12218 184.1
[M+Na]+ 382.10412 193.8
[M-H]- 358.10762 187.7
[M+NH4]+ 377.14872 194.7
[M+K]+ 398.07806 186.8
[M+H-H2O]+ 342.11216 175.2
[M+HCOO]- 404.11310 200.6
[M+CH3COO]- 418.12875 193.6
[M+Na-2H]- 380.08957 188.2
[M]+ 359.11435 185.9
[M]- 359.11545 185.9
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

No patent data available for this compound.