CID 45278274

Cycloxaprid

Structural Information

Molecular Formula
C14H15ClN4O3
SMILES
C1C[C@H]2N3CCN(C3=C([C@@H]1O2)[N+](=O)[O-])CC4=CN=C(C=C4)Cl
InChI
InChI=1S/C14H15ClN4O3/c15-11-3-1-9(7-16-11)8-17-5-6-18-12-4-2-10(22-12)13(14(17)18)19(20)21/h1,3,7,10,12H,2,4-6,8H2/t10-,12+/m1/s1
InChIKey
NDHXMRFNYMNBKO-PWSUYJOCSA-N
Compound name
(1S,8R)-5-[(6-chloropyridin-3-yl)methyl]-7-nitro-11-oxa-2,5-diazatricyclo[6.2.1.02,6]undec-6-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

4301
Patents

322.08328 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09056 172.5
[M+Na]+ 345.07250 179.3
[M-H]- 321.07600 175.8
[M+NH4]+ 340.11710 187.0
[M+K]+ 361.04644 171.6
[M+H-H2O]+ 305.08054 168.9
[M+HCOO]- 367.08148 183.2
[M+CH3COO]- 381.09713 200.4
[M+Na-2H]- 343.05795 176.5
[M]+ 322.08273 172.2
[M]- 322.08383 172.2
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