CID 369717

Nsc641811

Structural Information

Molecular Formula
C23H30FN5O3
SMILES
CCCCCCCCCCNC1=NC(=NC(=N1)F)NC2=CC3=C(C=C(C=C3)OC)OC2=O
InChI
InChI=1S/C23H30FN5O3/c1-3-4-5-6-7-8-9-10-13-25-22-27-21(24)28-23(29-22)26-18-14-16-11-12-17(31-2)15-19(16)32-20(18)30/h11-12,14-15H,3-10,13H2,1-2H3,(H2,25,26,27,28,29)
InChIKey
BTCFHMSPRMORKF-UHFFFAOYSA-N
Compound name
3-[[4-(decylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.23328 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.24056 212.0
[M+Na]+ 466.22250 218.7
[M-H]- 442.22600 214.4
[M+NH4]+ 461.26710 216.3
[M+K]+ 482.19644 213.0
[M+H-H2O]+ 426.23054 198.3
[M+HCOO]- 488.23148 229.4
[M+CH3COO]- 502.24713 238.8
[M+Na-2H]- 464.20795 215.7
[M]+ 443.23273 217.7
[M]- 443.23383 217.7
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.