CID 386385

Nsc678356

Structural Information

Molecular Formula
C16H16Cl2N4O3
SMILES
CC1=C2C(=C3C(=CC(=CC3=NC2=NC(=O)N1)Cl)Cl)NC(C)(CO)CO
InChI
InChI=1S/C16H16Cl2N4O3/c1-7-11-13(22-16(2,5-23)6-24)12-9(18)3-8(17)4-10(12)20-14(11)21-15(25)19-7/h3-4,23-24H,5-6H2,1-2H3,(H2,19,20,21,22,25)
InChIKey
CEROURMTWFNICX-UHFFFAOYSA-N
Compound name
6,8-dichloro-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methyl-3H-pyrimido[4,5-b]quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.05994 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.06722 185.0
[M+Na]+ 405.04916 197.3
[M-H]- 381.05266 183.3
[M+NH4]+ 400.09376 195.0
[M+K]+ 421.02310 189.2
[M+H-H2O]+ 365.05720 178.3
[M+HCOO]- 427.05814 190.0
[M+CH3COO]- 441.07379 214.8
[M+Na-2H]- 403.03461 191.5
[M]+ 382.05939 190.4
[M]- 382.06049 190.4
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.