CID 9940999

Roflumilast n-oxide

Structural Information

Molecular Formula
C17H14Cl2F2N2O4
SMILES
C1CC1COC2=C(C=CC(=C2)C(=O)N=C3C(=CN(C=C3Cl)O)Cl)OC(F)F
InChI
InChI=1S/C17H14Cl2F2N2O4/c18-11-6-23(25)7-12(19)15(11)22-16(24)10-3-4-13(27-17(20)21)14(5-10)26-8-9-1-2-9/h3-7,9,17,25H,1-2,8H2
InChIKey
KHXXMSARUQULRI-UHFFFAOYSA-N
Compound name
3-(cyclopropylmethoxy)-N-(3,5-dichloro-1-hydroxypyridin-4-ylidene)-4-(difluoromethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

46
References

1675
Patents

418.02988 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.03716 184.2
[M+Na]+ 441.01910 196.7
[M+NH4]+ 436.06370 189.3
[M+K]+ 456.99304 192.3
[M-H]- 417.02260 191.1
[M+Na-2H]- 439.00455 191.8
[M]+ 418.02933 189.1
[M]- 418.03043 189.1
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

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