CID 135541392

Chembl240205

Structural Information

Molecular Formula
C18H22ClN5O2
SMILES
CCC1=C(C(=NC=N1)NC(C)C2=CC3=C(C=C2)OCC(=NCCO)N3)Cl
InChI
InChI=1S/C18H22ClN5O2/c1-3-13-17(19)18(22-10-21-13)23-11(2)12-4-5-15-14(8-12)24-16(9-26-15)20-6-7-25/h4-5,8,10-11,25H,3,6-7,9H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKey
GHBMQXWJPXROQS-UHFFFAOYSA-N
Compound name
2-[[6-[1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]-4H-1,4-benzoxazin-3-ylidene]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.1462 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.15348 191.1
[M+Na]+ 398.13542 197.4
[M-H]- 374.13892 193.2
[M+NH4]+ 393.18002 198.3
[M+K]+ 414.10936 191.4
[M+H-H2O]+ 358.14346 180.6
[M+HCOO]- 420.14440 201.4
[M+CH3COO]- 434.16005 220.4
[M+Na-2H]- 396.12087 194.8
[M]+ 375.14565 191.6
[M]- 375.14675 191.6
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.