CID 11683187

Cligosiban

Structural Information

Molecular Formula
C19H19ClFN5O3
SMILES
COCC1=NN=C(N1C2=CN=C(C=C2)OC)N3CC(C3)OC4=C(C=C(C=C4)F)Cl
InChI
InChI=1S/C19H19ClFN5O3/c1-27-11-17-23-24-19(26(17)13-4-6-18(28-2)22-8-13)25-9-14(10-25)29-16-5-3-12(21)7-15(16)20/h3-8,14H,9-11H2,1-2H3
InChIKey
HNIFCPBQMKPRCX-UHFFFAOYSA-N
Compound name
5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

69
Patents

419.11606 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12334 189.8
[M+Na]+ 442.10528 198.9
[M-H]- 418.10878 194.5
[M+NH4]+ 437.14988 189.7
[M+K]+ 458.07922 195.5
[M+H-H2O]+ 402.11332 171.1
[M+HCOO]- 464.11426 200.5
[M+CH3COO]- 478.12991 225.8
[M+Na-2H]- 440.09073 188.8
[M]+ 419.11551 203.6
[M]- 419.11661 203.6
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