CID 9861430

Baquiloprim

Structural Information

Molecular Formula
C17H20N6
SMILES
CC1=CC(=C2C=CC=NC2=C1N(C)C)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)
InChIKey
AIOWJIMWVFWROP-UHFFFAOYSA-N
Compound name
5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

250
Patents

308.17496 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.182236 177.2
[M+Na]+ 331.164178 186.3
[M-H]- 307.167684 182.1
[M+NH4]+ 326.208783 188.8
[M+K]+ 347.138118 180.7
[M+H-H2O]+ 291.172220 166.5
[M+HCOO]- 353.173161 198.5
[M+CH3COO]- 367.188811 187.5
[M+Na-2H]- 329.149626 182.2
[M]+ 308.17441142 176.9
[M]- 308.17550858 176.9
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

patents stripe